Summary

IMPPAT Phytochemical identifier: IMPHY002563

Phytochemical name: Cucurbitadienol

Synonymous chemical names:
10-alpha-cucurbita-5-24-dien-3-beta-ol, 10alpha-cucurbita-4,24-dien-3beta-ol, 10α-cucurbita-5, 24-dien-3β-ol, cucurbitadienol

External chemical identifiers:
CID:14543446, ChEMBL:CHEMBL497823, ChEBI:62456, ZINC:ZINC000006491681, MolPort-039-338-727

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Chemical structure information

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

InChI:
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1

InChIKey:
WSPRAEIJBDUDRX-FBJXRMALSA-N

DeepSMILES:
CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@][C@H]6CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C)))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.547

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Chemical structure download