Summary

IMPPAT Phytochemical identifier: IMPHY013994

Phytochemical name: 2-Deoxy-alpha-ecdysone, 22-O-benzoate

Synonymous chemical names:
2-deoxy-alpha-ecdysone-22-o-benzoate

External chemical identifiers:
CID:571185

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Chemical structure information

SMILES:
OC1CCC2(C(C1)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(OC(=O)c1ccccc1)CCC(O)(C)C)C)C)C

InChI:
InChI=1S/C34H48O6/c1-21(29(14-15-31(2,3)38)40-30(37)22-9-7-6-8-10-22)24-13-18-34(39)26-20-28(36)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27,29,35,38-39H,11-19H2,1-5H3

InChIKey:
RAXMPURNZKMKND-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC6)C=O)C=CC6CCCC6O)CCC5CCOC=O)cccccc6))))))))CCCO)C)C)))))C))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCC1CCC2C3=CC(=O)C4CCCCC4C3CCC12)c1ccccc1

Scaffold Graph/Node level:
OC1CC2C3CCC(CCOC(O)C4CCCCC4)C3CCC2C2CCCCC12

Scaffold Graph level:
CC(CCCC1CCC2C1CCC1C3CCCCC3C(C)CC21)C1CCCCC1

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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: 2.691

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Chemical structure download