Pilosanol N
PubChem CID: 57333960
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| Compound Synonyms | Pilosanol N, CHEMBL1949985, DTXSID101100547, 1362756-04-4, Ethanone, 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]- |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPQVHJOZMIEZCA-NBGIEHNGSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.97 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.542 |
| Compound Name | Pilosanol N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9866008000000015 |
| Inchi | InChI=1S/C26H26O10/c1-10-22(33)15(23(34)21(11(2)27)24(10)35-3)7-13-17(29)9-18(30)14-8-20(32)25(36-26(13)14)12-4-5-16(28)19(31)6-12/h4-6,9,20,25,28-34H,7-8H2,1-3H3/t20-,25+/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C)O)CC2=C(C=C(C3=C2O[C@@H]([C@H](C3)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all