Summary

IMPPAT Phytochemical identifier: IMPHY011253

Phytochemical name: Neohopene

Synonymous chemical names:
neohopene

External chemical identifiers:
CID:13857695, ZINC:ZINC000095913849

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12,20-22,24-25H,9-11,13-19H2,1-8H3/t21-,22+,24+,25-,27-,28+,29-,30-/m1/s1

InChIKey:
CFSDWXPIIWGIDB-YWMQVRGDSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Hopane and Moretane triterpenoids, Neohopane triterpenoids

NP-Likeness score: 3.239

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Chemical structure download