Summary

IMPPAT Phytochemical identifier: IMPHY009579

Phytochemical name: Marsupsin

Synonymous chemical names:
carpusin, marsupsin

External chemical identifiers:
CID:134369, ChEMBL:CHEMBL512396, ChEBI:66680, SureChEMBL:SCHEMBL4688877

---

Chemical structure information

SMILES:
COc1cc(O)cc2c1C(=O)C(O2)(O)Cc1ccc(cc1)O

InChI:
InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3

InChIKey:
IQTGAKWQIFFPQX-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)CO5)O)Ccccccc6))O

Functional groups:
CC1(O)OccC1=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC1Cc1ccccc1

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Aurone flavonoids

ClassyFire Subclass: Auronols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 1.735

---

Chemical structure download