Summary

IMPPAT Phytochemical identifier: IMPHY002682

Phytochemical name: 24(28)-Dehydromakisterone A

Synonymous chemical names:
24(28)-dehydromakisterone, 24(28)-dehydromakisterone a

External chemical identifiers:
CID:13889301, ChEMBL:CHEMBL3794280, ZINC:ZINC000096014870

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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](CC(=C)C(O)(C)C)O)(O)C)C

InChI:
InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

InChIKey:
XTSYLJLNVWBIFH-IJYGRGDZSA-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]CC=C)CO)C)C))))O))O)C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ecdysteroids

NP-Likeness score: 3.602

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Chemical structure download