Summary

IMPPAT Phytochemical identifier: IMPHY006525

Phytochemical name: 17alpha-(123I)-Iodovinyl-11beta-methoxyestradiol

Synonymous chemical names:
ginsenan pa

External chemical identifiers:
CID:6436075

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Chemical structure information

SMILES:
I/C=C/[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](OC)[C@H]1[C@H]2CCc2c1cccc2

InChI:
InChI=1S/C21H27IO2/c1-20-13-18(24-2)19-15-6-4-3-5-14(15)7-8-16(19)17(20)9-10-21(20,23)11-12-22/h3-6,11-12,16-19,23H,7-10,13H2,1-2H3/b12-11+/t16-,17-,18-,19+,20-,21+/m0/s1

InChIKey:
CIFNTQYWTVDADN-YLKWUWNVSA-N

DeepSMILES:
I/C=C/[C@]O)CC[C@@H][C@]5C)C[C@H]OC))[C@H][C@H]6CCcc6cccc6

Functional groups:
C/C=C/I, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1C2CCC2CCCC21

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: 1.514

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Chemical structure download