Summary

IMPPAT Phytochemical identifier: IMPHY003819

Phytochemical name: Spirosta-3,5-diene

Synonymous chemical names:
spirosta-3,5-diene

External chemical identifiers:
CID:13877458

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Chemical structure information

SMILES:
CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CCC=C3)C

InChI:
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey:
YEQBGJNMHDZXRG-RAZYJPRQSA-N

DeepSMILES:
CCCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CCC=C6))))))))))C

Functional groups:
CC=CC(C)=CC, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCC3C(CCC4C5CC6(CCCCO6)OC5CC43)C2CC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.486

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Chemical structure download