Summary

IMPPAT Phytochemical identifier: IMPHY007407

Phytochemical name: Mesuaferrone B

Synonymous chemical names:
mesuaferrone b

External chemical identifiers:
CID:90472563, ChEMBL:CHEMBL4435808, ZINC:ZINC000086036503

---

Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-11,24,31-36H,12H2/t24-/m0/s1

InChIKey:
NGFXXUPZBREFSL-DEOSSOPVSA-N

DeepSMILES:
Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1cccc2-c1cccc2c(=O)cc(-c3ccccc3)oc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC2C(O)CC(C3CCCCC3)OC21

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCC2C(C)CC(C3CCCCC3)CC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones, Flavones

NP-Likeness score: 1.394

---

Chemical structure download