Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001107

Phytochemical name: Progesterone

Synonymous chemical names:
progesterone, luteol

External chemical identifiers:
CID:CID_5994, ChEMBL:CHEMBL103, ChEBI:CHEBI:17026, ZINC:ZINC000004428529, FDASRS:4G7DS2Q64Y, SureChEMBL:SCHEMBL7671, MolPort-001-794-643

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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]1CC[C@@H]2C(=O)C)C)C

InChI:
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChIKey:
RJKFOVLPORLFTN-LEKSSAKUSA-N

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

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

Link to spectral information:
MSBNK-Eawag-EQ325506, MSBNK-LCSB-LU055001, MSBNK-LCSB-LU055002, MSBNK-LCSB-LU055003, MSBNK-LCSB-LU055004, MSBNK-LCSB-LU055005, MSBNK-LCSB-LU055006, MSBNK-UFZ-UF415101, MSBNK-UFZ-UF415102, MSBNK-UFZ-UF415104, MSBNK-Eawag-EQ325505, MSBNK-UFZ-WANA022103B085PH, MSBNK-UFZ-WANA022105070APH, MSBNK-UFZ-WANA022111C9CFPH, MSBNK-UFZ-WANA022113D9F1PH, MSBNK-UFZ-WANA0221155BE0PH, MSBNK-UFZ-UF415103, MSBNK-Eawag-EQ325504, MSBNK-UFZ-WANA022101AD6CPH, MSBNK-Eawag-EQ325502, MSBNK-Eawag-EQ325503, MSBNK-ACES_SU-AS000331, MSBNK-Antwerp_Univ-METOX_N108706_EF88, MSBNK-Antwerp_Univ-METOX_N108706_F638, MSBNK-Antwerp_Univ-METOX_N108706_FB57, MSBNK-Antwerp_Univ-METOX_N108757_4D57, MSBNK-Antwerp_Univ-METOX_N108758_5CB7, MSBNK-Athens_Univ-AU107701, MSBNK-Antwerp_Univ-METOX_N108759_63A5, MSBNK-Athens_Univ-AU107703, MSBNK-Athens_Univ-AU107704, MSBNK-Athens_Univ-AU107705, MSBNK-Athens_Univ-AU107706, MSBNK-Athens_Univ-AU107730, MSBNK-Athens_Univ-AU107731, MSBNK-Athens_Univ-AU107732, MSBNK-Athens_Univ-AU107733, MSBNK-Athens_Univ-AU107702

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.226

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Chemical structure download