Summary

IMPPAT Phytochemical identifier: IMPHY006238

Phytochemical name: [(4S,5R,6R,11R,12R,15S,16R,17Z)-17-(2,2-dihydroxyethylidene)-5-hydroxy-3,7,7,11,15-pentamethyl-8,18-dioxo-19-oxapentacyclo[14.3.1.02,15.03,12.06,11]icosa-1,9-dien-4-yl] acetate

Synonymous chemical names:
nimocinolide

External chemical identifiers:
CID:6442906

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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=C4OC(=O)/C(=CC(O)O)/[C@@H]([C@@]1(CC3)C)C4)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C28H36O8/c1-13(29)35-23-20(33)22-25(2,3)18(30)8-10-27(22,5)17-7-9-26(4)15-12-16(21(26)28(17,23)6)36-24(34)14(15)11-19(31)32/h8,10-11,15,17,19-20,22-23,31-33H,7,9,12H2,1-6H3/b14-11-/t15-,17+,20+,22-,23+,26-,27+,28?/m0/s1

InChIKey:
DXWTUXKPOPZWFZ-ROVBDAAOSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=COC=O)/C=CCO)O)))/[C@@H][C@@]7CC%11))C))C6)))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC1=C2C[C@H](C1)/C(=C/C(O)O)C(=O)O2, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2=C3C(CCC4C3CCC3CC(=O)C=CC34)C1C2

Scaffold Graph/Node level:
CC1C(O)OC2CC1C1CCC3C4CCC(O)CC4CCC3C21

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC(CC(C)C4C)C23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids

NP-Likeness score: 2.672

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Chemical structure download