norcaesalpinin E

CHEBI:65545 ·resolve ·ANTIPROTOZOAL ·EXACT SEEDED

A diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial 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.

CHEBI:23849 CHEBI:23849
CHEBI:26878 CHEBI:26878
CHEBI:35681 CHEBI:35681
CHEBI:37407 CHEBI:37407
CHEBI:47622 CHEBI:47622
CHEBI:51689 CHEBI:51689
CHEBI:76224 CHEBI:76224

Chemical structure

Computed structure properties
Molecular formula	C21H28O6
Charge	0
Average mass	376.449 Da
Monoisotopic mass	376.18859 Da
Source	ChEBI
InChIKey	IBALQPBIWZLHPR-SJEMMDPOSA-N

SMILES

[H][C@]12Cc3occc3C(=O)[C@]1([H])[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C

InChI

InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1

Also called

(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1-yl acetate (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

reaxys:10723935

Activity roles

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

CHEBI:38068 CHEBI:38068

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:65545`	norcaesalpinin E	`antibioticmech:chebi-56bb0d8338`	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.