4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]resorcinol
PubChem CID: 44144325
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| Compound Synonyms | MLS002473046, SMR001397150, CHEMBL1360535, cid_44144325, BDBM113925, NCGC00247484-01, 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f][1]benzopyran-3-yl]benzene-1,3-diol, 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]resorcinol |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P51151, O15118, O75164, P04637, Q9UIF8, Q96QE3, P14735, O95149, P84022, P08659, P07900, Q8IL32, O75496, Q99700, P43220, Q13526, Q77YF9, Q9NUW8, Q13148, P37840, P78536 |
| Iupac Name | 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT537, NPT538, NPT918 |
| Xlogp | 3.9 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBQIJVLKGVZRIW-CYBMUJFWSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.312 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.153 |
| Compound Name | 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]resorcinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6058312 |
| Inchi | InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC[C@@H](C3)C4=C(C=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all