Summary

IMPPAT Phytochemical identifier: IMPHY002359

Phytochemical name: Neohopa-11,13(18)-diene

Synonymous chemical names:
neohopa-11,13(18)-diene

Chemical structure information

SMILES:
O[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CCC1(C)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C

InChI:
InChI=1S/C30H50O2/c1-25(2)15-16-27(5)17-18-29(7)19(23(27)24(25)32)9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-30(21,29)8/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21-,23+,24+,27-,28+,29-,30-/m1/s1

InChIKey:
YCZKXJGSRLQEPL-LLLLWJCJSA-N

DeepSMILES:
O[C@H][C@@H][C@H]CC[C@H][C@@][C@]6C)CC[C@@]%10C)CCC%14C)C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Stictane triterpenoids

NP-Likeness score: 2.915

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Chemical structure download