2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-28-Oic Acid
PubChem CID: 637229
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| Compound Synonyms | 2alpha,19alpha-Dihydroxy-3-oxo-urs-12-en-28-oic acid, 176983-21-4, 2alpha,19alpha-dihydroxy-3-oxo-12-ursen-28-oic acid, (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid, CHEBI:65783, (2alpha)-2,19-dihydroxy-3-oxours-12-en-28-oic acid, 2, A,19, A-Dihydroxy-3-oxo-urs-12-en-28-oic acid, SCHEMBL870185, CHEMBL459413, HY-N4155, AKOS040761044, FS-6861, CS-0032248, Q27134272 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., Q9YQ12 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJORXTIGOHMBOS-OTRVPSFMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.028 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.818 |
| Compound Name | 2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-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 | -5.979296600000002 |
| Inchi | InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,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(C[C@H](C(=O)C5(C)C)O)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 Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all