Deangeloylgomisin B
PubChem CID: 616917
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| Compound Synonyms | Deangeloylgomisin B, BFELOFVXWJZJNF-UHFFFAOYSA-N, 1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol # |
|---|---|
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-8,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFELOFVXWJZJNF-UHFFFAOYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -1.962 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.62 |
| Compound Name | Deangeloylgomisin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.301459412903226 |
| Inchi | InChI=1S/C23H28O8/c1-11-7-12-8-15-19(31-10-30-15)20(28-5)16(12)17-13(22(24)23(11,2)25)9-14(26-3)18(27-4)21(17)29-6/h8-9,11,22,24-25H,7,10H2,1-6H3 |
| Smiles | CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)O)OC)OC)OC)OC)OCO3 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients