Withmetelin P
PubChem CID: 44425450
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| Compound Synonyms | WITHMETELIN P, (2R)-2-((1R)-1-((5R,6R)-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)-2-hydroxyethyl)-4-methyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-2,3-dihydropyran-6-one, (2R)-2-[(1R)-1-[(5R,6R)-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]-2-hydroxyethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one, CHEMBL231417 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(1R)-1-[(5R,6R)-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]-2-hydroxyethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C34H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIHRHFBCKBVQMG-ZDVCCAPPSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -3.391 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.675 |
| Compound Name | Withmetelin P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7781244000000025 |
| Inchi | InChI=1S/C34H50O12/c1-16-11-23(45-30(42)19(16)15-44-31-29(41)28(40)27(39)24(14-36)46-31)18(13-35)21-7-6-20-17-12-26(38)34(43)9-4-5-25(37)33(34,3)22(17)8-10-32(20,21)2/h4-5,17-18,20-24,26-29,31,35-36,38-41,43H,6-15H2,1-3H3/t17?,18-,20?,21?,22?,23+,24+,26+,27+,28-,29+,31+,32?,33?,34-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](CO)C2CCC3C2(CCC4C3C[C@H]([C@@]5(C4(C(=O)C=CC5)C)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| 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