Monbarbatain A
PubChem CID: 85625420
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MONBARBATAIN A, 138711-55-4, 145987-74-2, CHEMBL4476765, HY-N12308, DA-75662, CS-0897473, D85198, D85200, 2,2'-Dimethoxy-[1,1'-biphenanthrene]-4,4',7,7'-tetraol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(4,7-dihydroxy-2-methoxyphenanthren-1-yl)-7-methoxyphenanthrene-2,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBVCTUJCRSUBKB-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.639 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.374 |
| Compound Name | Monbarbatain A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.638355555555557 |
| Inchi | InChI=1S/C30H22O6/c1-35-25-13-23(33)27-19-9-5-17(31)11-15(19)3-7-21(27)29(25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)24(34)14-26(30)36-2/h3-14,31-34H,1-2H3 |
| Smiles | COC1=C(C2=C(C3=C(C=C2)C=C(C=C3)O)C(=C1)O)C4=C(C=C(C5=C4C=CC6=C5C=CC(=C6)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients