Summary

IMPPAT Phytochemical identifier: IMPHY000204

Phytochemical name: Echitoserpidine

Synonymous chemical names:
echitoserpidine

External chemical identifiers:
CID:102090416

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CCCN2CC4)[C@H](OC(=O)c1cc(OC)c2c(c1)OCO2)C)cccc3

InChI:
InChI=1S/C30H32N2O7/c1-17(39-26(33)18-13-22(35-2)24-23(14-18)37-16-38-24)29-9-6-11-32-12-10-30(28(29)32)20-7-4-5-8-21(20)31-25(30)19(15-29)27(34)36-3/h4-5,7-8,13-14,17,28,31H,6,9-12,15-16H2,1-3H3/t17-,28+,29-,30+/m1/s1

InChIKey:
YBIKFMPJKNFTQC-PTWHGLQUSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCCN6CC9))))))[C@H]OC=O)cccOC))ccc6)OCO5))))))))))C)))))cccc6

Functional groups:
CN(C)C, c1cOCO1, cC(=O)OC, cNC(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CC=C3Nc4ccccc4C34CCN(CCC1)C24)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC(OCC12CCCN3CCC4(C(CC1)NC1CCCCC14)C32)C1CCC2OCOC2C1

Scaffold Graph level:
CC(CCC12CCCC3CCC4(C(CC1)CC1CCCCC14)C32)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.225

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Chemical structure download