Summary

IMPPAT Phytochemical identifier: IMPHY008190

Phytochemical name: Scandinone

Synonymous chemical names:
nallanin, scandinone

External chemical identifiers:
CID:634141, ChEMBL:CHEMBL2227760, ChEBI:169372, ZINC:ZINC000014618654

---

Chemical structure information

SMILES:
COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(=O)c(co2)c1ccc(cc1)O

InChI:
InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3

InChIKey:
OUZCFMSJGDEXRT-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cOCC)C)C=Cc6cc%10c=O)cco6))cccccc6))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Isoflavones

NP-Likeness score: 2.453

---

Chemical structure download