(2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 101905252
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| Compound Synonyms | CHEMBL3314593, BDBM50047350 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P19793 |
| Iupac Name | (2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT546 |
| Xlogp | 6.4 |
| Molecular Formula | C30H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUOVQYNGOFQMCJ-QBHOUYDASA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -1.948 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.515 |
| Compound Name | (2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7570148857142875 |
| Inchi | InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(33)30(5,6)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(C(C2)O)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all