Coleon U 11-acetate
PubChem CID: 636683
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| Compound Synonyms | Coleon U 11-acetate, CHEMBL464030, 11-acetoxy-6,12,14-trihydroxy-abieta-5,8,11,13-tetraen-7-one, 6,12,14-trihydroxy-7-oxoabieta-5,8,11,13-tetraen-11-yl acetate, 9(1H)-phenanthrenone, 5-(acetyloxy)-2,3,4,4a-tetrahydro-6,8,10-trihydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS)-, Acetic acid 1,3,9-trihydroxy-2-isopropyl-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,10-hexahydro-phenanthren-4-yl ester, InChI=1/C22H28O6/c1-10(2)12-15(24)13-14(19(17(12)26)28-11(3)23)22(6)9-7-8-21(4,5)20(22)18(27)16(13)25/h10,24,26-27H,7-9H2,1-6H3/t22-/m1/s |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4bS)-1,3,9-trihydroxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7-dihydro-5H-phenanthren-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFFRVBOOGZCQDV-JOCHJYFZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.139 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.455 |
| Compound Name | Coleon U 11-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.497623428571429 |
| Inchi | InChI=1S/C22H28O6/c1-10(2)12-15(24)13-14(19(17(12)26)28-11(3)23)22(6)9-7-8-21(4,5)20(22)18(27)16(13)25/h10,24,26-27H,7-9H2,1-6H3/t22-/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(CCCC(C3=C(C2=O)O)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all