Summary

IMPPAT Phytochemical identifier: IMPHY001799

Phytochemical name: (1R,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-1,7-diol

Synonymous chemical names:
3-hydroxysarpagine

External chemical identifiers:
CID:11404626, ZINC:ZINC000136888539

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Chemical structure information

SMILES:
OC[C@@H]1[C@H]2C[C@@]3(N([C@H]1Cc1c3[nH]c3c1cc(O)cc3)C/C/2=C/C)O

InChI:
InChI=1S/C19H22N2O3/c1-2-10-8-21-17-6-13-12-5-11(23)3-4-16(12)20-18(13)19(21,24)7-14(10)15(17)9-22/h2-5,14-15,17,20,22-24H,6-9H2,1H3/b10-2-/t14-,15+,17-,19+/m0/s1

InChIKey:
FNKZQZYHQGWZAE-QLAMWHSJSA-N

DeepSMILES:
OC[C@@H][C@H]C[C@@]N[C@H]6Ccc6[nH]cc5ccO)cc6)))))))))))C/C/6=C/C)))))O

Functional groups:
C/C=C(/C)C, CO, cO, c[C@@](C)(O)N(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.814

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Chemical structure download