Summary

IMPPAT Phytochemical identifier: IMPHY000184

Phytochemical name: Pindrolactone

Synonymous chemical names:
pindrolactone

External chemical identifiers:
CID:102247125, ZINC:ZINC000255287534

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Chemical structure information

SMILES:
CC1=C/C(=C[C@H]([C@H]2CC[C@@]3([C@]2(C)CC=C2C3=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C)C)/OC1=O

InChI:
InChI=1S/C30H42O3/c1-18(16-20-17-19(2)26(32)33-20)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,16-18,21,24-25,31H,9-10,12-15H2,1-7H3/b20-16+/t18-,21-,24+,25-,28-,29-,30+/m1/s1

InChIKey:
ZPIUPTHPMLQGMP-YPBWBHRZSA-N

DeepSMILES:
CC=C/C=C[C@H][C@H]CC[C@@][C@]5C)CC=CC6=CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))C)))/OC5=O

Functional groups:
CC1=C/C(=CC)OC1=O, CC=C(C)C(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=CCC2CCC3C4=CCC5CCCCC5C4=CCC23)O1

Scaffold Graph/Node level:
OC1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)O1

Scaffold Graph level:
CC1CCC(CCC2CCC3C2CCC2C4CCCCC4CCC32)C1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.403

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Chemical structure download