Summary

IMPPAT Phytochemical identifier: IMPHY005525

Phytochemical name: 3,21-Dihydroxy-14-serraten-16-one

Synonymous chemical names:
(3alpha,21beta)-3,21-dihydroxy-14-serraten-16-one

External chemical identifiers:
CID:21589494, ZINC:ZINC000096023614, MolPort-035-706-403

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Chemical structure information

SMILES:
O=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@H](C4(C)C)O

InChI:
InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24+,25-,28-,29+,30-/m0/s1

InChIKey:
VNOKAWVKCFUZGK-PLTMNBINSA-N

DeepSMILES:
O=CC=CC[C@]C)CC[C@@H][C@][C@H]6CC[C@@H]%11[C@@][C@@H]%15CC)C)[C@@H]CC6))O))))C))))))C)CC[C@H]C6C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3CCC4CCCCC4C3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CC3CCC4CCCCC4C3CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Serratane triterpenoids

NP-Likeness score: 2.771

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Chemical structure download