Summary

IMPPAT Phytochemical identifier: IMPHY002512

Phytochemical name: boeravinone C

Synonymous chemical names:
boeravinone c

External chemical identifiers:
CID:13940641, SureChEMBL:SCHEMBL3318632

---

Chemical structure information

SMILES:
COc1cc2OC3COc4c(C3(C(=O)c2c(c1C)O)O)cccc4O

InChI:
InChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3

InChIKey:
ZVSXALWTWGTZSP-UHFFFAOYSA-N

DeepSMILES:
COcccOCCOccC6C=O)c%10cc%14C))O))))O))cccc6O

Functional groups:
CO, cC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC2COc3ccccc3C12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.33

---

Chemical structure download