Summary

IMPPAT Phytochemical identifier: IMPHY007918

Phytochemical name: Dryobalanolide

Synonymous chemical names:
dryobalanolide

External chemical identifiers:
CID:25181529, ZINC:ZINC000149625679

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)C(=O)O2)C)C

InChI:
InChI=1S/C30H46O5/c1-17-7-11-29-14-13-28(6)27(5)10-8-20-25(3,15-19(32)23(33)26(20,4)16-31)21(27)9-12-30(28,35-24(29)34)22(29)18(17)2/h9,12,17-23,31-33H,7-8,10-11,13-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1

InChIKey:
PUONAUMPSYDKKY-CPSTZYSZSA-N

DeepSMILES:
OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O7))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC23C=CC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph/Node level:
OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph level:
CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.528

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Chemical structure download