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Chemical substance record

Alantolactone

546-43-0C15H20O2232.323 g/mol
Organic/Inorganic Small MoleculeChEBI source record

A sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values
CAS number546-43-0ChEBI ↗
Molecular formulaC15H20O2ChEBI ↗
Molar mass232.323 g/molChEBI ↗
Monoisotopic mass232.14633 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:2540ChEBI ↗

Cross-source molecular data

PubChem
Molar mass232.32 g/molPubChem ↗
Exact mass232.146329876 DaPubChem ↗
Computed XLogP3.7PubChem ↗
Topological polar surface area (Ų)26.3PubChem ↗
H-bond donors0PubChem ↗
H-bond acceptors2PubChem ↗
Rotatable bonds0PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

Copy any identifier
alantolactone
(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
PXOYOCNNSUAQNS-AGNJHWRGSA-N
[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

Names & synonyms

(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology
sesquiterpene lactoneChEBI parent class · 37667 ↗naphthofuranChEBI parent class · 39270 ↗olefinic compoundChEBI parent class · 78840 ↗
esterlipidorganic heterocyclic compoundorganic molecular entity

Roles recorded in ChEBI

antineoplastic agentapoptosis inducerplant metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00430435 mol

Uses 232.323 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 15 atoms
77.55%
O
Oxygen · 2 atoms
13.77%
H
Hydrogen · 20 atoms
8.68%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations
Alantolactone induces activation of apoptosis in human hepatoma cells. ↗Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2012 Sep · PMID 22721982
Alantolactone induces apoptosis in glioblastoma cells via GSH depletion, ROS generation, and mitochondrial dysfunction. ↗IUBMB life · 2012 Sep · PMID 22837216
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Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:2540

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 72724 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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