Summary

IMPPAT Phytochemical identifier: IMPHY000985

Phytochemical name: Picrotin

Synonymous chemical names:
picrotin

External chemical identifiers:
CID:442291, ChEMBL:CHEMBL478523, ChEBI:8205, ZINC:ZINC000003995861, FDASRS:U06Z6QD7N2, SureChEMBL:SCHEMBL1688919, MolPort-003-665-993

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Chemical structure information

SMILES:
O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C

InChI:
InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1

InChIKey:
RYEFFICCPKWYML-QCGISDTRSA-N

DeepSMILES:
O=CO[C@@H][C@H][C@H]5[C@]O)C[C@@H][C@][C@@]5[C@@H]9OC5=O))))C))O3))))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1CC3OC34C(=O)OC2C14

Scaffold Graph/Node level:
OC1OC2CC1C1CC3OC34C(O)OC2C14

Scaffold Graph level:
CC1CC2CC1C1CC3CC34C(C)CC2C14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 3.396

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Chemical structure download