Marlignan D
PubChem CID: 46832248
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| Compound Synonyms | Marlignan D, (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaene-5,8,14-triol, (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,8,14-triol, CHEMBL1096148, (5R,6S,7S)-1,2,11,12-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,5,10-triol |
|---|---|
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,8,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQZMTUCBAKMGJM-LDLUMPKVSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.042 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.829 |
| Compound Name | Marlignan D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.588552696551725 |
| Inchi | InChI=1S/C22H28O7/c1-10-7-12-8-14(23)19(26-3)21(28-5)16(12)17-13(18(25)11(10)2)9-15(24)20(27-4)22(17)29-6/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)O)O)OC)OC)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients