Summary

IMPPAT Phytochemical identifier: IMPHY005105

Phytochemical name: Ephedrannin A

Synonymous chemical names:
ephedrannin a

External chemical identifiers:
CID:21676348, ZINC:ZINC000095619715, SureChEMBL:SCHEMBL11130617

---

Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O

InChI:
InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1

InChIKey:
GPBSBBVDERLESN-QZFRTWIZSA-N

DeepSMILES:
Occcccc6))coccc=O)c6O)))cO)ccc6[C@@H]ccO)cccc6O[C@]O%12)[C@H]%10O))cccccc6))O)))))))))O

Functional groups:
CO, c=O, cO, cO[C@](c)(C)Oc, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1(c2ccccc2)CC3c2ccccc2O1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OC3(C4CCCCC4)CC(C4CCCCC4O3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CC3(C4CCCCC4)CC4CCCCC4C(C3)C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.759

---

Chemical structure download