Summary

IMPPAT Phytochemical identifier: IMPHY009250

Phytochemical name: Ocimol

Synonymous chemical names:
ocimol

External chemical identifiers:
CID:102403261, ZINC:ZINC000255272556

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Chemical structure information

SMILES:
COC(=O)c1ccc(c(c1)OC)OC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C

InChI:
InChI=1S/C39H56O6/c1-23(2)25-14-19-39(34(42)45-27-12-10-24(33(41)44-9)22-28(27)43-8)21-20-37(6)26(32(25)39)11-13-30-36(5)17-16-31(40)35(3,4)29(36)15-18-38(30,37)7/h10,12,22,25-26,29-32,40H,1,11,13-21H2,2-9H3/t25-,26+,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1

InChIKey:
VAOWMWFEZLPVAY-ZGWBENQPSA-N

DeepSMILES:
COC=O)cccccc6)OC)))OC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C

Functional groups:
C=C(C)C, CO, cC(=O)OC, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccccc1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCC1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCC1C1CCC3C4CCCCC4CCC3C1CC2

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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: Lupane triterpenoids

NP-Likeness score: 2.13

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Chemical structure download