Summary

IMPPAT Phytochemical identifier: IMPHY000955

Phytochemical name: Polypodine b

Synonymous chemical names:
polypodine b

External chemical identifiers:
CID:441833, ChEMBL:CHEMBL502028, ChEBI:28485, ZINC:ZINC000004097821

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Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C

InChI:
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1

InChIKey:
GMFLGNRCCFYOKL-ACCCYTKYSA-N

DeepSMILES:
O[C@H]C[C@]C)[C@H]CC[C@][C@@]C6=CC=O)[C@@]%10C[C@H]%14O)))O)))))O)CC[C@@H]5[C@][C@@H]CCCO)C)C))))O))O)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 3.115

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Chemical structure download