Summary

IMPPAT Phytochemical identifier: IMPHY008344

Phytochemical name: Kidjolanin

Synonymous chemical names:
kidjolanin

External chemical identifiers:
CID:101316799

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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/c1ccccc1

InChI:
InChI=1S/C30H38O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,22-24,32,34-36H,12-18H2,1-3H3/b10-9+/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

InChIKey:
NXDYHYDLOHUSEW-HTGUHCDGSA-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/cccccc6

Functional groups:
CC(C)=O, CC=C(C)C, CO, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC2C3CCCCC3=CCC2C2CCCC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2C3CCCCC3CCC2C2CCCC12

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2C3CCCCC3CCC2C2CCCC12

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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: 2.658

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Chemical structure download