Summary

IMPPAT Phytochemical identifier: IMPHY000340

Phytochemical name: Echitoserpine

Synonymous chemical names:
echitoserpine

External chemical identifiers:
CID:102117082

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Chemical structure information

SMILES:
COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CCC3)[C@H](OC(=O)c1cc(OC)c2c(c1)OCO2)C)C(=O)OC

InChI:
InChI=1S/C31H34N2O8/c1-17(41-27(34)18-12-23(37-3)25-24(13-18)39-16-40-25)30-8-5-10-33-11-9-31(29(30)33)21-7-6-19(36-2)14-22(21)32-26(31)20(15-30)28(35)38-4/h6-7,12-14,17,29,32H,5,8-11,15-16H2,1-4H3/t17-,29+,30+,31+/m1/s1

InChIKey:
ZVLITPGUZVSYOS-OOBHTYFASA-N

DeepSMILES:
COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9))))))))[C@H]OC=O)cccOC))ccc6)OCO5))))))))))C))))C=O)OC

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: 1.22

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Chemical structure download