Summary

IMPPAT Phytochemical identifier: IMPHY005672

Phytochemical name: Metaplexigenin

Synonymous chemical names:
metaplexigenin

External chemical identifiers:
CID:22212439, ChEMBL:CHEMBL470980, ZINC:ZINC000040401256

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)C(=O)C)O)O)O

InChI:
InChI=1S/C23H34O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(30-14(2)25)12-17-19(3)7-6-16(26)11-15(19)5-8-22(17,23)28/h5,16-18,26-29H,6-12H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+/m0/s1

InChIKey:
RGWATMSCHWACQV-KTUMBQNLSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@@]O)CC5))C=O)C))))O))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.237

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Chemical structure download