Glabrol
PubChem CID: 11596309
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| Compound Synonyms | Glabrol, 59870-65-4, UNII-E4XEY076JN, E4XEY076JN, (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, MLS000697605, SMR000470942, 7-Hydroxy-2-(4-hydroxy-3-((E)-3-methyl-but-2-enyl)-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one, (S)-7-Hydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-8-(3-methylbut-2-en-1-yl)chroman-4-one, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-7-HYDROXY-2-(4-HYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-, (2S)-, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-(methyl-2-butenyl)phenyl)-8-(3-methyl-2-butenyl)-, (2S)-, CHEMBL462721, SCHEMBL15602627, BDBM69609, CHEBI:177851, cid_11596309, HMS2271C14, HY-N4193, AKOS030553566, NCGC00247523-01, MS-26568, CS-0032386, G13413, Q27276872, (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-1-benzopyran-4-one, (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one, (2S)-8-(3-methylbut-2-enyl)-2-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-7-oxidanyl-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cCC=CC)C))))ccc6))O)))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P10520, O75164, P84022, O75874, O75496, Q99700, Q9NUW8, P37840, P18031, B4URF0, Q03431, n.a., P19357, P14679, Q16236 |
| Iupac Name | (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUFAXDWQDQQKFF-DEOSSOPVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.32 |
| Logs | -3.324 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.244 |
| Synonyms | glabrol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Glabrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.061175896551725 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all