Summary

IMPPAT Phytochemical identifier: IMPHY004236

Phytochemical name: Isocyasterone

Synonymous chemical names:
isocyasterone

External chemical identifiers:
CID:56841054

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Chemical structure information

SMILES:
O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@@H]1C)O)(O)C)C

InChI:
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1

InChIKey:
NEFYSBQJYCICOG-KBTANIATSA-N

DeepSMILES:
O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@@][C@@H]C[C@@H][C@@H]C)OC=O)[C@@H]5C)))))))O))O)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(CCCC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(CCCC2CCC3C2CCC2C4CCCCC4C(O)CC32)CO1

Scaffold Graph level:
CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1

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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: Ecdysteroids

NP-Likeness score: 3.721

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Chemical structure download