Ilekudinol B
PubChem CID: 10647480
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| Compound Synonyms | ILEKUDINOL B, CHEMBL523827, (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, SCHEMBL15392167, BDBM50250331, 2alpha, 3beta-dihydroxy-24-nor-urs-4(23),12-dien-28-oic acid, 242794-72-5 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | O70536, n.a. |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDOIACMZJPLQIZ-FNVOJQHCSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.306 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.338 |
| Compound Name | Ilekudinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8876354000000015 |
| Inchi | InChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16-17,19,21-24,30-31H,3,8-15H2,1-2,4-6H3,(H,32,33)/t16-,17+,19+,21-,22-,23+,24-,26+,27-,28-,29+/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@@H](C5=C)O)O)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 Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients