Summary

IMPPAT Phytochemical identifier: IMPHY012571

Phytochemical name: Sandwicensin

Synonymous chemical names:
sandwicensin

External chemical identifiers:
CID:467498, ChEMBL:CHEMBL464750, ChEBI:66165

---

Chemical structure information

SMILES:
COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)O

InChI:
InChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1

InChIKey:
ZFUZIYGRFSXEIQ-UWJYYQICSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))O[C@@H][C@H]5COcc6cccc6)O

Functional groups:
CC=C(C)C, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.487

---

Chemical structure download