Summary

IMPPAT Phytochemical identifier: IMPHY014273

Phytochemical name: 2-Deoxyecdysone

Synonymous chemical names:
2-deoxy-alpha-ecdysone

External chemical identifiers:
CID:13939876, ChEMBL:CHEMBL2087146, ChEBI:19566, ZINC:ZINC000030730975, SureChEMBL:SCHEMBL140855

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C

InChI:
InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1

InChIKey:
CRAPXAGGASWTPU-VQOIUDCISA-N

DeepSMILES:
O[C@H]CC[C@][C@@H]C6)C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@@H][C@@H]CCCO)C)C))))O))C))))))C)))))))))C

Functional groups:
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: 3.587

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Chemical structure download