Summary

IMPPAT Phytochemical identifier: IMPHY008486

Phytochemical name: (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol

Synonymous chemical names:
melanoxin

External chemical identifiers:
CID:179443, ChEMBL:CHEMBL1801604, ChEBI:67387

---

Chemical structure information

SMILES:
COc1ccc(cc1O)[C@H]1Oc2c([C@@H]1C)cc(c(c2)OC)O

InChI:
InChI=1S/C17H18O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-9,17-19H,1-3H3/t9-,17-/m0/s1

InChIKey:
AHLYGBUCWDHKBC-XYZCENFISA-N

DeepSMILES:
COcccccc6O)))[C@H]Occ[C@@H]5C))cccc6)OC)))O

Functional groups:
cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP-Likeness score: 1.708

---

Chemical structure download