Summary

IMPPAT Phytochemical identifier: IMPHY006067

Phytochemical name: Caudatin

Synonymous chemical names:
caudatin

External chemical identifiers:
CID:72948694, ZINC:ZINC000071789786

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Chemical structure information

SMILES:
O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@](O)(CC2)C(=O)C)O)O)O)/C=C(/C(C)C)C

InChI:
InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26-,27-,28+/m0/s1

InChIKey:
VWLXIXALPNYWFH-UBHIOMQOSA-N

DeepSMILES:
O=CO[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@]O)CC5))C=O)C))))O))O))))))O)))))))))/C=C/CC)C))C

Functional groups:
C/C(C)=C/C(=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: 3.125

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Chemical structure download