Cabraleahydroxylactone
PubChem CID: 44421648
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| Compound Synonyms | cabraleahydroxylactone, 35833-69-3, CHEBI:70269, (5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one, CHEMBL224197, DTXSID501130380, HY-N29777, AKOS032962150, FS-9797, CS-0023624, Q27138609, (3alpha,5alpha)-3-hydroxy-4,4,8,14-tetramethyl-20,24-epoxy-18-norcholan-24-one, 18-Norcholan-24-oic acid, 3,20-dihydroxy-4,4,8,14-tetramethyl-, I(3)-lactone, (3I+/-,5I+/-)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q04206 |
| Iupac Name | (5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C27H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHDUWGQSZYSNEY-HUOCPXEISA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -5.227 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.926 |
| Compound Name | Cabraleahydroxylactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6790052000000015 |
| Inchi | InChI=1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CCC(=O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all