Summary

IMPPAT Phytochemical identifier: IMPHY013180

Phytochemical name: Mallotus A

Synonymous chemical names:
mallotus-a

External chemical identifiers:
CID:14188384, ZINC:ZINC000014585796

---

Chemical structure information

SMILES:
O=C(c1c(O)c(O)c2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1

InChI:
InChI=1S/C20H18O5/c1-20(2)11-10-13-16(22)15(17(23)18(24)19(13)25-20)14(21)9-8-12-6-4-3-5-7-12/h3-11,22-24H,1-2H3/b9-8+

InChIKey:
FABXIJPMRMBJEW-CMDGGOBGSA-N

DeepSMILES:
O=CccO)cO)ccc6O))C=CCO6)C)C)))))))))/C=C/cccccc6

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.967

---

Chemical structure download