Summary

IMPPAT Phytochemical identifier: IMPHY002353

Phytochemical name: Drevogenin Q

Synonymous chemical names:
drevogenin q

External chemical identifiers:
CID:101277285

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Chemical structure information

SMILES:
CC(CC(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@]2([C@@]([C@@H]1OC(=O)C)(C)[C@H](CC2)C(=O)C)O)C

InChI:
InChI=1S/C28H42O7/c1-15(2)13-22(32)35-24-23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(28,6)25(24)34-17(4)30/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1

InChIKey:
KTUQOEPNJJMHIM-GJULNNQYSA-N

DeepSMILES:
CCCC=O)O[C@H][C@H][C@@H]CC=C[C@]6C)CC[C@@H]C6)O))))))))[C@@][C@@][C@@H]6OC=O)C))))C)[C@H]CC5))C=O)C))))O))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, 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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.757

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Chemical structure download