19Alpha,24-Dihydroxyurs-12-En-3-On-28-Oic Acid
PubChem CID: 10600994
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL494111, 19alpha,24-dihydroxyurs-12-en-3-on-28-oic acid, BDBM50253117, PD179403, (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 4.9 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DICFMPCEXYENLE-OGHVSZAPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.216 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.555 |
| Compound Name | 19Alpha,24-Dihydroxyurs-12-En-3-On-28-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.843996600000002 |
| Inchi | InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubus Chroosepalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all