Summary

IMPPAT Phytochemical identifier: IMPHY014367

Phytochemical name: Bgufcqcrkifyqv-iftjikkjsa-

Synonymous chemical names:
borapetol a

External chemical identifiers:
CID:21636047

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Chemical structure information

SMILES:
O=C1O[C@@H](C[C@@]2([C@H]1C[C@@H]1OC(=O)[C@@]3([C@]1([C@H]2CC[C@@H]3O)C)O)C)c1cocc1

InChI:
InChI=1S/C20H24O7/c1-18-8-12(10-5-6-25-9-10)26-16(22)11(18)7-15-19(2)13(18)3-4-14(21)20(19,24)17(23)27-15/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12-,13-,14-,15-,18+,19-,20-/m0/s1

InChIKey:
BGUFCQCRKIFYQV-IFTJIKKJSA-N

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

Functional groups:
CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC1OC(=O)C3CCCC2C13

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC1OC(O)C3CCCC2C13

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC1CC(C)C3CCCC2C13

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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: 3.522

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Chemical structure download