3beta-Hydroxyurs-12-en-27-oic acid
PubChem CID: 44411983
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL380467, 3beta-hydroxyurs-12-en-27-oic acid, BDBM50185123 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1S,2R,4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 7.5 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXVRYAUOTRSYDU-LSHOPXMMSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.79 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.33 |
| Compound Name | 3beta-Hydroxyurs-12-en-27-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3621082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Koreana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Astilbe Myriantha (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Astilbe Odontophylla (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Astilbe Rivularis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Berberis Koreana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cephalotaxus Koreana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Forsythia Koreana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Populus Koreana (Plant) Rel Props:Reference: