Summary

IMPPAT Phytochemical identifier: IMPHY014242

Phytochemical name: Hop-21(22)-ene solution

Synonymous chemical names:
hop-21-ene

External chemical identifiers:
CID:12310623, ChEBI:132464, ZINC:ZINC000002558946

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Chemical structure information

SMILES:
CC(=C1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C

InChI:
InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h22-25H,9-19H2,1-8H3/t22-,23-,24+,25+,27-,28-,29+,30+/m0/s1

InChIKey:
CBZFLMNNXKRPHN-DRTOFSRZSA-N

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

Functional groups:
CC(C)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C1CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph/Node level:
CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Hopane and Moretane triterpenoids

NP-Likeness score: 2.352

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Chemical structure download