caseargrewiin B

CHEBI:65593 ·resolve ·ANTIMYCOBACTERIAL ·EXACT SEEDED

A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

Label unavailable CHEBI:23849
Label unavailable CHEBI:26979
Label unavailable CHEBI:36087
Label unavailable CHEBI:37407
Label unavailable CHEBI:47622
Label unavailable CHEBI:50477

Chemical structure

Computed structure properties
Molecular formula	C37H46O11
Charge	0
Average mass	666.764 Da
Monoisotopic mass	666.30401 Da
Source	ChEBI
InChIKey	YJKQLKAAMAXUDU-LRBOKHHASA-N

SMILES

[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]31[C@@H](O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C/C=C(/C)C=C

InChI

InChI=1S/C37H46O11/c1-8-10-30(41)46-27-19-28-34(44-23(5)38)48-35(45-24(6)39)37(28)29(20-27)36(7,18-17-21(3)9-2)22(4)32(33(37)43)47-31(42)16-13-25-11-14-26(40)15-12-25/h9,11-17,19,22,27,29,32-35,40,43H,2,8,10,18,20H2,1,3-7H3/b16-13+,21-17-/t22-,27+,29+,32-,33+,34+,35-,36-,37-/m1/s1

Also called

(1S*,3R*,5R*,6aS*,7S*,8S*,9R*,10R*,10aS*)-1,3-bis(acetyloxy)-10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate (EXACT_SYNONYM)— chebi
rel-(2R,5S,6R,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-butanoyloxy-6-hydroxy-7-(p-hydroxycinnamoyloxy)cleroda-3,12(Z),14-triene (EXACT_SYNONYM)— chebi

Cross-references

Identifiers for this same structure in other resources. An accession that lands on two different structures in this corpus is withheld from both rather than shown here, since it names at most one of them.

reaxys:15803802

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

antimalarial CHEBI:38068
antimycobacterial drug CHEBI:64912

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:65593`	caseargrewiin B	`antibioticmech:chebi-4e582402ac`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record (YAML).

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