Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017047

Phytochemical name: Androstenedione

Synonymous chemical names:
androstenedione

External chemical identifiers:
CID:CID_6128, ChEMBL:CHEMBL274826, ChEBI:CHEBI:16422, ZINC:ZINC000004428526, FDASRS:409J2J96VR, SureChEMBL:SCHEMBL23272

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Chemical structure information

SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C

InChI:
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

InChIKey:
AEMFNILZOJDQLW-QAGGRKNESA-N

DeepSMILES:
O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C)))))))))C

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

Link to spectral information:
MSBNK-UFZ-UF416503, MSBNK-UFZ-UF416504, MSBNK-UFZ-WANA050201AD6CPH, MSBNK-UFZ-WANA050203B085PH, MSBNK-UFZ-WANA050205070APH, MSBNK-UFZ-WANA0502155BE0PH, MSBNK-UFZ-WANA050213D9F1PH, MSBNK-UFZ-WANA0502213166PH, MSBNK-UFZ-WANA0502237762PH, MSBNK-UFZ-UF416502, MSBNK-UFZ-WANA050211C9CFPH, MSBNK-UFZ-WANA050225AF82PH, MSBNK-UFZ-UF416501, MSBNK-LCSB-LU039604, MSBNK-LCSB-LU039605, MSBNK-Athens_Univ-AU280301, MSBNK-Athens_Univ-AU280303, MSBNK-Athens_Univ-AU280304, MSBNK-Athens_Univ-AU280302, MSBNK-Athens_Univ-AU280306, MSBNK-LCSB-LU039601, MSBNK-LCSB-LU039602, MSBNK-LCSB-LU039603, MSBNK-Athens_Univ-AU280305

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1

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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: Androstane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids

NP-Likeness score: 2.142

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Chemical structure download