(1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-17-ol
PubChem CID: 155518405
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4446827, BDBM50535078 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT582, NPT261 |
| Xlogp | 2.4 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMNZBIACDAJCIU-QFYYESIMSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.539 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.786 |
| Compound Name | (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-17-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7341035565217395 |
| Inchi | InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3/t10-,16-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients