Summary

IMPPAT Phytochemical identifier: IMPHY013069

Phytochemical name: Spirasine I

Synonymous chemical names:
spirasine 1

External chemical identifiers:
CID:11953913, ChEBI:9237

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Chemical structure information

SMILES:
O=C1C[C@@]23C=C(C)[C@H]4CC2[C@@H]2[C@@]5([C@H]1[C@@](C)(CCC5)C1OCCN21)[C@]3(O)C4

InChI:
InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/t13-,14?,16+,17+,18?,19+,20-,21+,22-/m0/s1

InChIKey:
BDYVYNKEWLPLCY-SRCHUMBQSA-N

DeepSMILES:
O=CC[C@@]C=CC)[C@H]CC6[C@@H][C@@][C@H]%11[C@@]C)CCC6)))COCCN95)))))))[C@]9O)C7

Functional groups:
CC(C)=CC, CC(C)=O, CC1OCCN1C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23C=CC4CC2C2N5CCOC5C5CCCC2(C15)C3C4

Scaffold Graph/Node level:
OC1CC23CCC4CC2C2N5CCOC5C5CCCC2(C15)C3C4

Scaffold Graph level:
CC1CC23CCC4CC2C2C5CCCC5C5CCCC2(C15)C3C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Atisane diterpenoids

NP-Likeness score: 2.535

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Chemical structure download