(2R)-8-methylsocotrin-4'-ol
PubChem CID: 23655938
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| Compound Synonyms | (2R)-8-methylsocotrin-4'-ol, 956103-75-6, CHEMBL254647, (2R)-6-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol, BDBM50222761, AKOS040734033, FS-8016, (2R)-2-(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)propyl]-8-methylchroman-7-ol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P00734, P27487 |
| Iupac Name | (2R)-6-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 6.9 |
| Molecular Formula | C32H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYNHARKRZSKBAU-ZBAATNBSSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.499 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.064 |
| Compound Name | (2R)-8-methylsocotrin-4'-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.395700821052634 |
| Inchi | InChI=1S/C32H32O6/c1-19-31(36)28(17-23-9-16-29(38-32(19)23)21-5-12-25(34)13-6-21)27(20-3-10-24(33)11-4-20)15-8-22-7-14-26(35)18-30(22)37-2/h3-7,10-14,17-18,27,29,33-36H,8-9,15-16H2,1-2H3/t27?,29-/m1/s1 |
| Smiles | CC1=C2C(=CC(=C1O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)CC[C@@H](O2)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all