Summary

IMPPAT Phytochemical identifier: IMPHY013947

Phytochemical name: (1|A,2|A)-crinan-1,2-diol

Synonymous chemical names:
(-)-amabiline

External chemical identifiers:
CID:399199, ChEMBL:CHEMBL456315

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Chemical structure information

SMILES:
O[C@@H]1CC[C@@H]2[C@]3([C@@H]1O)CCN2Cc1c3cc2OCOc2c1

InChI:
InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14-,15-,16+/m1/s1

InChIKey:
DLYIURZCCWSUKD-MPESAESLSA-N

DeepSMILES:
O[C@@H]CC[C@@H][C@][C@@H]6O))CCN5Ccc7ccOCOc5c9

Functional groups:
CN(C)C, CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C13CCCCC1N(CC3)C2

Scaffold Graph/Node level:
C1CCC23CCN(CC4CC5OCOC5CC42)C3C1

Scaffold Graph level:
C1CC2CC3CC4CCC5(CCCCC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 2.161

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Chemical structure download