Summary

IMPPAT Phytochemical identifier: IMPHY002017

Phytochemical name: Cniforin A

Synonymous chemical names:
cniforin a

External chemical identifiers:
CID:15553295, ZINC:ZINC000002561216

---

Chemical structure information

SMILES:
CC(=O)OC([C@H]1Oc2c([C@H]1OC(=O)C(C)C)c1oc(=O)ccc1cc2)(C)C

InChI:
InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18+/m1/s1

InChIKey:
GUWOWSAGEMNEHI-MSOLQXFVSA-N

DeepSMILES:
CC=O)OC[C@H]Occ[C@H]5OC=O)CC)C)))))coc=O)ccc6cc%10))))))))))))C)C

Functional groups:
CC(=O)OC, COC(C)=O, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.962

---

Chemical structure download