Withametelin J
PubChem CID: 44425444
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| Compound Synonyms | WITHAMETELIN J, (1R,5R,8R)-5-methyl-4-methylidene-8-((5R,6R,12R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta(a)phenanthren-17-yl)-2,6-dioxabicyclo(3.3.1)nonan-3-one, (1R,5R,8R)-5-methyl-4-methylidene-8-[(5R,6R,12R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one, CHEMBL425993, 946131-60-8 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5R,8R)-5-methyl-4-methylidene-8-[(5R,6R,12R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUGSWDUYOFBMPP-RNFOTZJJSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.13 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.981 |
| Compound Name | Withametelin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.233651000000003 |
| Inchi | InChI=1S/C28H38O7/c1-14-24(32)35-20-12-25(14,2)34-13-16(20)18-8-7-17-15-10-23(31)28(33)9-5-6-21(29)27(28,4)19(15)11-22(30)26(17,18)3/h5-6,15-20,22-23,30-31,33H,1,7-13H2,2-4H3/t15?,16-,17?,18?,19?,20+,22+,23+,25+,26?,27?,28-/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4C[C@H]([C@@]6(C5(C(=O)C=CC6)C)O)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