Summary

IMPPAT Phytochemical identifier: IMPHY007666

Phytochemical name: ent-7alpha-Hydroxykaur-16-en-19-oic acid

Synonymous chemical names:
didymooblongin

External chemical identifiers:
CID:443467, ChEBI:15419, ZINC:ZINC000004102258

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Chemical structure information

SMILES:
C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C

InChI:
InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1

InChIKey:
KMLXVEXJZSTMBV-YDIYEOSVSA-N

DeepSMILES:
C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]C[C@@H]%10O)))[C@@]C)CCC6)))C=O)O))))C

Functional groups:
C=C(C)C, CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCCCC4C2CCC1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.358

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Chemical structure download