Summary

IMPPAT Phytochemical identifier: IMPHY014324

Phytochemical name: Ventiloquinone B

Synonymous chemical names:
ventiloquinone b

External chemical identifiers:
CID:15108779, ChEMBL:CHEMBL2269915, ZINC:ZINC000014827940

---

Chemical structure information

SMILES:
COc1c2C(=O)C3=C(C(=O)c2c(c2c1OCO2)OC)[C@H](O[C@H](C3)C)C

InChI:
InChI=1S/C18H18O7/c1-7-5-9-10(8(2)25-7)14(20)12-11(13(9)19)15(21-3)17-18(16(12)22-4)24-6-23-17/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1

InChIKey:
FRYKBCAHLYVUDQ-JGVFFNPUSA-N

DeepSMILES:
COccC=O)C=CC=O)c6ccc%10OCO5)))))OC)))))[C@H]O[C@H]C6)C)))C

Functional groups:
CC1=C(C)C(=O)ccC1=O, COC, c1cOCO1, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(COCC2)C(=O)c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1C2CCOCC2C(O)C2CC3OCOC3CC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC3CCCC3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isochromanequinones

ClassyFire Subclass: Benzoisochromanequinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.58

---

Chemical structure download