Withmetelin O
PubChem CID: 44425449
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| Compound Synonyms | WITHMETELIN O, (1R,5R,8R)-8-((5S,6S)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta(a)phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo(3.3.1)nonan-3-one, (1R,5R,8R)-8-[(5S,6S)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one, CHEMBL396715 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5R,8R)-8-[(5S,6S)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDXNBCJROMNCKV-CPLZLNNUSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.357 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.771 |
| Compound Name | Withmetelin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.978657200000002 |
| Inchi | InChI=1S/C28H38O6/c1-15-24(31)34-21-13-26(15,3)33-14-17(21)19-8-7-18-16-12-23(30)28(32)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23,30,32H,1,7-14H2,2-4H3/t16?,17-,18?,19?,20?,21+,23-,25?,26+,27?,28+/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3(CCC5C4C[C@@H]([C@]6(C5(C(=O)C=CC6)C)O)O)C)OC(=O)C2=C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all