(22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one
PubChem CID: 21772319
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| Compound Synonyms | CHEBI:70335, 3,5,9-Trihydroxyergosta-7,22-dien-6-one, (22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one, 88191-14-4, (3S,5R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one, 3, A,5, A,9, A-Trihydroxyergosta-7,22-dien-6-one, 3beta,5alpha,9alpha-trihydroxy-(22e,24r)-ergosta-7,22-dien-6-one, SCHEMBL6378394, CHEMBL2012312, HY-N1786, AKOS040762527, FS-9128, CS-0017639, 3??,5??,9??-Trihydroxyergosta-7,22-dien-6-one, Q27138676, (3beta,5alpha,22E)-3,5,9-trihydroxyergosta-7,22-dien-6-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H44O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUERPVMWCQXYEU-IHEPTZRRSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.745 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.905 |
| Compound Name | (22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.155267200000002 |
| Inchi | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all