Summary

IMPPAT Phytochemical identifier: IMPHY005274

Phytochemical name: [(5R,6R,7S,9R,10R,13S,17R)-6-hydroxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

Synonymous chemical names:
isonimocinolide

External chemical identifiers:
CID:184310

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3C1(C)C1=CC[C@H]([C@]1(C)CC3)C1=CC(=O)OC1O)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C28H36O7/c1-14(29)34-23-21(32)22-25(2,3)19(30)10-12-27(22,5)18-9-11-26(4)16(7-8-17(26)28(18,23)6)15-13-20(31)35-24(15)33/h8,10,12-13,16,18,21-24,32-33H,7,9,11H2,1-6H3/t16-,18+,21+,22-,23+,24?,26-,27+,28?/m0/s1

InChIKey:
UFRCPJTWTQCCQS-MESDDMLDSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=CC[C@H][C@]5C)CC9)))C=CC=O)OC5O))))))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)OC1O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(C5=CC(=O)OC5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4COC(O)C4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)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: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids, Limonoids

NP-Likeness score: 3.769

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Chemical structure download