Summary

IMPPAT Phytochemical identifier: IMPHY010066

Phytochemical name: (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol

Synonymous chemical names:
ambelline

External chemical identifiers:
CID:25092366, ChEMBL:CHEMBL1173110, ChEBI:2626, ZINC:ZINC000003978347

---

Chemical structure information

SMILES:
CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O

InChI:
InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1

InChIKey:
QAHZAHIPKNLGAS-KZRPXEQKSA-N

DeepSMILES:
CO[C@H]C=C[C@][C@@H]C6)NCcc6ccOCOc5c9OC))))))))))))C[C@@H]5O

Functional groups:
CC=CC, CN(C)C, CO, COC, c1cOCO1, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCN(Cc4cc5c(cc42)OCO5)C3CC1

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.684

---

Chemical structure download