3-Oxo-23-Hydroxyurs-12-En-28-Oic Acid
PubChem CID: 14396856
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| Compound Synonyms | CHEBI:67951, 3-oxo-23-hydroxyurs-12-en-28-oic acid, 23-hydroxy-3-oxours-12-en-28-oic acid, (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL1773215, Q27136429 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWFVBIQKMCLKMM-CARKBDGISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.5 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.212 |
| Compound Name | 3-Oxo-23-Hydroxyurs-12-En-28-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.633102800000002 |
| Inchi | InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,24+,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@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all