Summary

IMPPAT Phytochemical identifier: IMPHY001288

Phytochemical name: Cannabisin D

Synonymous chemical names:
cannabisin d

External chemical identifiers:
CID:44584134, ChEMBL:CHEMBL445592, ZINC:ZINC000044307185

---

Chemical structure information

SMILES:
COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C(=O)NCCc1ccc(cc1)O

InChI:
InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m1/s1

InChIKey:
XYTYRVFKBJENPE-KKLWWLSJSA-N

DeepSMILES:
COcccC=CC=O)NCCcccccc6))O)))))))))[C@H][C@@H]c6cc%10O))))cccccc6)OC)))O))))))C=O)NCCcccccc6))O

Functional groups:
CNC(C)=O, cC=C(C)C(=O)NC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccccc1)C1=Cc2ccccc2C(c2ccccc2)C1C(=O)NCCc1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(O)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C1CC2CCCCC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.646

---

Chemical structure download