(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one
PubChem CID: 16211710
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| Compound Synonyms | MLS001332412, CHEMBL245121, SCHEMBL14029301, Silibinin, >=98% (HPLC), AKOS024280615, (2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one, Silybin, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., Q962Y6, P03070, Q96KQ7, O89049, Q9UNA4, Q9Y253, O75496, Q9NUW8, P63092 |
| Iupac Name | (3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEBFKMXJBCUCAI-ILJKEPSESA-N |
| Fcsp3 | 0.24 |
| Logs | -5.051 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.44 |
| Compound Name | (2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.14470562857143 |
| Inchi | InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)C4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all