Summary

IMPPAT Phytochemical identifier: IMPHY001515

Phytochemical name: moracin I

Synonymous chemical names:
moracin i

External chemical identifiers:
CID:155976, ChEMBL:CHEMBL463435, ZINC:ZINC000005158950, SureChEMBL:SCHEMBL6823496

---

Chemical structure information

SMILES:
COc1cc(O)cc(c1CC=C(C)C)c1cc2c(o1)cc(cc2)O

InChI:
InChI=1S/C20H20O4/c1-12(2)4-7-16-17(9-15(22)11-19(16)23-3)20-8-13-5-6-14(21)10-18(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3

InChIKey:
MRJQFSZVXAESPR-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C)))))cccco5)cccc6))O

Functional groups:
CC=C(C)C, cO, cOC, 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: Isoflavonoids

NP Classifier Class: 2-arylbenzofurans

NP-Likeness score: 1.737

---

Chemical structure download