Summary

IMPPAT Phytochemical identifier: IMPHY009235

Phytochemical name: Sepinol

Synonymous chemical names:
sepinol

External chemical identifiers:
CID:91884832, ChEMBL:CHEMBL3892618, ZINC:ZINC000014643706, MolPort-035-705-961

---

Chemical structure information

SMILES:
COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O

InChI:
InChI=1S/C16H14O7/c1-22-16-10(18)4-7(5-11(16)19)15-14(21)13(20)9-3-2-8(17)6-12(9)23-15/h2-6,14-15,17-19,21H,1H3/t14-,15+/m0/s1

InChIKey:
AFCZAKZBCYSVSS-LSDHHAIUSA-N

DeepSMILES:
COccO)cccc6O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.041

---

Chemical structure download