Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002300

Phytochemical name: Echitamine, hydrochloride

Synonymous chemical names:
echitamine hydrochloride

External chemical identifiers:
CID:CID_3000633

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Chemical structure information

SMILES:
CO/C=C(/C1CC2N(CC1CC)CCC12C(=O)Nc2c1cccc2)\C(=O)OC.Cl

InChI:
InChI=1S/C22H28N2O4.ClH/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3;/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26);1H/b16-13-;

InChIKey:
YZEHFWIJWUTTOF-UNVLYCKESA-N

DeepSMILES:
CO/C=C/CCCNCC6CC))))CCC5C=O)Ncc5cccc6)))))))))))))))\C=O)OC.Cl

Functional groups:
CO/C=C(/C)C(=O)OC, CN(C)C, cNC(=O)C, Cl

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CCCCC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Simple oxindole alkaloids

NP-Likeness score: 1.816

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Chemical structure download