Piscidinol A
PubChem CID: 12004524
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| Compound Synonyms | Piscidinol A, 100198-09-2, Piscidil A, MLS000563510, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, SMR000232320, CHEMBL1508930, BDBM57506, cid_12004524, DTXSID901318049, HY-N3044, AKOS030230287, FS-10063, CS-0023082, F92717, (13,14,17,20S,23R,24S)-23,24,25-Trihydroxylanost-7-en-3-one, (1S,3AS,5AR,9AR,9BR,11AS)-3A,6,6,9A,11A-PENTAMETHYL-1-[(2S,4R,5S)-4,5,6-TRIHYDROXY-6-METHYLHEPTAN-2-YL]-1H,2H,3H,5H,5AH,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-((2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(1S,3R,4S)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-6-methyl-4,5,6-tris(oxidanyl)heptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P42858, Q16637, P25779, P10636, P51450, Q03164, Q13315, P10520, P06746, Q16236, P84022, O75496, Q99700, P63092, Q9NUW8, Q03431, P28845, P50172 |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Target Id | NPT1197, NPT93, NPT51, NPT524, NPT59 |
| Xlogp | 5.4 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCGUKHULKAAOPB-QBLSGNHRSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.482 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.424 |
| Compound Name | Piscidinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.880501200000003 |
| Inchi | InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Turraea Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Walsura Piscidia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all