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Heterocyclic compounds

Jacoline

Also known as Senecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-, (15alpha,20R)-, 4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione, 4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

CAS 480-76-2Formula C18H27NO7Molar mass 369.41 g/mol
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Jacoline chemical structure, C18H27NO7, CAS 480-76-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
480-76-2
Formula
C18H27NO7
Molar mass
369.41 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Jacoline?

Plain description, key identifiers and synonyms

Jacoline has been reported in Senecio pterophorus, Jacobaea vulgaris, and Senecio pseudo-orientalis.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,4R,6R,7S,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CAS number
480-76-2 CAS number cross-checked
Molecular formula
C18H27NO7
UNII
USC51AR5V5
InChIKey
FMWJEBGSMAOQNN-MCCFIOHQSA-N
InChI
InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17+,18-/m1/s1
Canonical SMILES
CC1CC(O)(C(C)O)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
Isomeric SMILES
C[C@@H]1C[C@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)O)([C@@H](C)O)O

Synonyms

  • Senecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-, (15alpha,20R)-
  • 4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione
  • 4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
  • (15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione
  • (1R,4R,6R,7S,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
  • (12S,15R,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
369.41 g/molcalc.
Exact mass
369.1788 Dacalc.
LogP (octanol/water)
-0.64calc.
Topological polar surface area
116.5 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
1calc.
Heavy atoms
26calc.
Rings
3calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.78calc.
Formal charge
0calc.
Stereocentres
6calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

3 rings, 19 atoms.

22 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Jacoline suppliers

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Jacoline price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • Jacobaea metabolite
  • eukaryotic metabolite
  • metabolite
  • plant metabolite

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Jacoline is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Jacoline is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Jacoline, based on the data on this page

What is Jacoline?

Jacoline has been reported in Senecio pterophorus, Jacobaea vulgaris, and Senecio pseudo-orientalis.

What is the CAS number of Jacoline?

The CAS registry number of Jacoline is 480-76-2.

What is the molecular formula and weight of Jacoline?

The molecular formula of Jacoline is C18H27NO7 and its molar mass is 369.41 g/mol.

What is Jacoline used for?

Known uses and roles of Jacoline include jacobaea metabolite, eukaryotic metabolite, metabolite and plant metabolite.

Is Jacoline hazardous?

No GHS hazard classification for Jacoline is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Jacoline?

Jacoline is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Jacoline?

Post a free request on CompoundList and suppliers of Jacoline will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Jacoline?

Suppliers quote Jacoline on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Jacoline

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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