Ganoderone A
PubChem CID: 11705156
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| Compound Synonyms | GANODERONE A, CHEBI:65945, 873061-79-1, (24E)-26-hydroxylanosta-8,24-diene-3,7-dione, 5alpha-lanosta-8,24-diene-26-hydroxy-3,7-dione, (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione, (5r,10s,13r,14r,17r)-17-((R,E)-7-Hydroxy-6-Methylhept-5-En-2-Yl)-4,4,10,13,14-Pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-Dodecahydro-3h-Cyclopenta[a]phenanthrene-3,7(4h)-Dione, (5R,10S,13R,14R,17R)-17-((E,2R)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,7-dione, (24E)-26-Hydroxy-lanosta-8,24-diene-3,7-dione, CHEMBL457601, BDBM50104767, AKOS040760416, DA-63696, HY-111243, CS-0034736, 5a-Lanosta-8,24-diene-26-hydroxy-3,7-dione, Q27134446 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q1W675 |
| Iupac Name | (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDAWCNCFVWQZDP-GOUGDUPLSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.488 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.724 |
| Compound Name | Ganoderone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.373709000000002 |
| Inchi | InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juniperus Occidentalis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all