Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009843

Phytochemical name: Mangiferadiol

Synonymous chemical names:
mangiferadiol, Mangiferadiol

External chemical identifiers:
CID:CID_131751908

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Chemical structure information

SMILES:
OC/C(=C/CCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)O)C)C)/C

InChI:
InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+

InChIKey:
KHRXLABAHCIXIJ-DNTJNYDQSA-N

DeepSMILES:
OC/C=C/CCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))O)))))))))))))C)))))C)))))/C

Functional groups:
CO, C/C=C(/C)C

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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: 3.42

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Chemical structure download