Summary

IMPPAT Phytochemical identifier: IMPHY006365

Phytochemical name: Scandenin

Synonymous chemical names:
scandenin

External chemical identifiers:
CID:54676535, ChEMBL:CHEMBL1603825, ChEBI:93435, SureChEMBL:SCHEMBL12062082

---

Chemical structure information

SMILES:
COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(O)c(c(=O)o2)c1ccc(cc1)O

InChI:
InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3

InChIKey:
AAKJUGSASOCUFQ-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cOCC)C)C=Cc6cc%10cO)cc=O)o6))cccccc6))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2c3c(ccc2cc1-c1ccccc1)OCC=C3

Scaffold Graph/Node level:
OC1OC2C(CCC3OCCCC32)CC1C1CCCCC1

Scaffold Graph level:
CC1CC2C(CCC3CCCCC32)CC1C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.297

---

Chemical structure download