(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 5701998
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| Compound Synonyms | (10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, Spectrum_001333, Spectrum2_001799, Spectrum3_000787, Spectrum4_000114, Spectrum5_001759, BSPBio_002494, KBioGR_000468, KBioSS_001813, SPECTRUM307023, MLS002554341, DivK1c_000744, SPBio_001757, SCHEMBL2600415, HMS502F06, KBio1_000744, KBio2_001813, KBio2_004381, KBio2_006949, KBio3_001714, NINDS_000744, HMS2091C05, HMS3088I14, Pharmakon1600-00307023, CCG-39734, NSC755838, NSC-755838, IDI1_000744, NCGC00178631-01, SMR001475622, SBI-0052631.P003, AB00053134_04, EN300-27122091, SR-05000001542, SR-05000001542-1, BRD-A55393291-001-02-4, BRD-A55393291-001-05-7, BRD-A55393291-001-09-9, (1S,9aR,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q9UNA4, P43220, P63092, Q13526, n.a., P0DTD1 |
| Iupac Name | (10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUMGGOZAMZWBJJ-PPORCNLBSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -3.165 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.694 |
| Compound Name | (10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7198722 |
| Inchi | InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1 |
| Smiles | C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all