10-O-Methylprotosappanin B
PubChem CID: 5319768
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| Compound Synonyms | 10-O-Methylprotosappanin B, 111830-77-4, 10-(Hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol, 10-O-MethylprotosappaninB, HY-N1009, AKOS040762836, DA-59828, CS-0016245, (10S)-10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.0^{2,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPBIWBGTEYMVRN-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.901 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.855 |
| Compound Name | 10-O-Methylprotosappanin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.905601956521739 |
| Inchi | InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3 |
| Smiles | COC1=C(C=C2C(=C1)CC(COC3=C2C=CC(=C3)O)(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trachycarpus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients