Summary

IMPPAT Phytochemical identifier: IMPHY006004

Phytochemical name: Ventilone B

Synonymous chemical names:
5-methylether (ventilone b), ventilone b

External chemical identifiers:
CID:76326825, ChEMBL:CHEMBL2269917, ZINC:ZINC000014827837

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Chemical structure information

SMILES:
COc1c2c(C(=O)c3c(C2=O)coc3C)c(c2c1OCO2)O

InChI:
InChI=1S/C15H10O7/c1-5-7-6(3-20-5)10(16)9-8(11(7)17)12(18)14-15(13(9)19-2)22-4-21-14/h3,18H,4H2,1-2H3

InChIKey:
SWAYFTFGBCOVIO-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)ccC6=O))coc5C)))))))ccc6OCO5)))))O

Functional groups:
c1cOCO1, cC(c)=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cocc2C(=O)c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1C2COCC2C(O)C2CC3OCOC3CC12

Scaffold Graph level:
CC1C2CCCC2C(C)C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

ClassyFire Subclass: Furanonaphthodioxoles

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.808

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Chemical structure download