Marlignan G
PubChem CID: 46888562
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| Compound Synonyms | Marlignan G, (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyl-8-phenylmethoxytricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol, (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyl-8-phenylmethoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol, CHEMBL1094873, benzyloxy-tetramethoxy-dimethyl-[?]diol, (5R,6S,7S)-5-(Benzyloxy)-1,2,11,12-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,9S,10S)-3,4,15,16-tetramethoxy-9,10-dimethyl-8-phenylmethoxytricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNEIZJMWVBMZCE-XOWTYJCDSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -5.097 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.948 |
| Compound Name | Marlignan G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.292020800000002 |
| Inchi | InChI=1S/C29H34O7/c1-16-12-19-13-21(30)26(32-3)28(34-5)23(19)24-20(14-22(31)27(33-4)29(24)35-6)25(17(16)2)36-15-18-10-8-7-9-11-18/h7-11,13-14,16-17,25,30-31H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)OCC4=CC=CC=C4)O)OC)OC)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients