Summary

IMPPAT Phytochemical identifier: IMPHY008571

Phytochemical name: Menispermacide

Synonymous chemical names:
menispermacide

External chemical identifiers:
CID:101632302

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Chemical structure information

SMILES:
O=C1O[C@H](C[C@]2([C@@H]1C[C@H]1OC(=O)[C@@]34[C@@]1([C@H]2CC[C@H]4O3)C)C)c1cocc1

InChI:
InChI=1S/C20H22O6/c1-18-8-12(10-5-6-23-9-10)24-16(21)11(18)7-15-19(2)13(18)3-4-14-20(19,26-14)17(22)25-15/h5-6,9,11-15H,3-4,7-8H2,1-2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1

InChIKey:
KVBXJYXBQNJSPF-SJOQVHCZSA-N

DeepSMILES:
O=CO[C@H]C[C@][C@@H]6C[C@H]OC=O)[C@][C@@]5[C@H]9CC[C@H]6O7)))))C))))))))C)))ccocc5

Functional groups:
CC(=O)OC, C[C@H]1O[C@@]12CCOC2=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C34OC3CCC2C14

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC1OC(O)C34OC3CCC2C14

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC1CC(C)C34CC3CCC2C14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.529

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Chemical structure download