Summary

IMPPAT Phytochemical identifier: IMPHY002504

Phytochemical name: Curculigenin B

Synonymous chemical names:
curculigenin b

External chemical identifiers:
CID:101630440, ZINC:ZINC000255240648

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Chemical structure information

SMILES:
CC([C@H](CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O)C

InChI:
InChI=1S/C30H52O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)24(34)15-28(25,27)7/h17-25,31-34H,8-16H2,1-7H3/t18-,19+,20+,21+,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1

InChIKey:
MYIRIMVUIZGRHZ-DUKNTQHXSA-N

DeepSMILES:
CC[C@H]CC[C@H][C@H][C@@H]O)C[C@@][C@]5C)C[C@@H]O)[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O)))))))))))))C)))))C))))O))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph/Node level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

Scaffold Graph level:
C1CC2CCC34CC35CCCCC5CCC4C2C1

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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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.076

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Chemical structure download