Summary

IMPPAT Phytochemical identifier: IMPHY002863

Phytochemical name: 3-Dehydroteasterone

Synonymous chemical names:
3-dehydroteasterone

External chemical identifiers:
CID:14353979, ChEBI:20000, ZINC:ZINC000030729779, SureChEMBL:SCHEMBL2167516

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C

InChI:
InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1

InChIKey:
SVBMASFUJDIDJC-XFJIFGBKSA-N

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

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21

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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: Cholestane steroids

NP-Likeness score: 2.456

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Chemical structure download