Ilekudinol A
PubChem CID: 10718549
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| Compound Synonyms | ILEKUDINOL A, CHEMBL492155, (1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one, (1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-23-one, SCHEMBL8100701, BDBM50250330, 2alpha,3beta-dihydroxy-24-nor-urs-4(23),11-dien-28,13beta-olide, 242794-71-4 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C29H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATPPQNYORHPCJE-OUZPOPPESA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -5.346 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.082 |
| Compound Name | Ilekudinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.827736200000002 |
| Inchi | InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6C(=C)[C@H]([C@@H](C[C@@]6([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)C)O)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients