(-)-Surinamensinol A
PubChem CID: 70687027
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| Compound Synonyms | (-)-Surinamensinol A, (1R,2R)-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol, (1R,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol, CHEMBL2088626 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWIGQZJNJGIWHL-SZNDQCEHSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.595 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.446 |
| Compound Name | (-)-Surinamensinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.824051896551725 |
| Inchi | InChI=1S/C22H30O7/c1-14(29-17-9-8-15(7-6-10-23)11-18(17)25-2)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-9,11-14,21,23-24H,6-7,10H2,1-5H3/t14-,21+/m1/s1 |
| Smiles | C[C@H]([C@@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2)CCCO)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all