Glabranin
PubChem CID: 124049
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| Compound Synonyms | Glabranin, 41983-91-9, Glabranine, 8-Prenylpinocembrin, (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one, CHEBI:5368, TNP00074, (2s)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4h-chromen-4-one, 8-dimethylallylpinocembrin, TimTec1_002029, (S)-2,3-Dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (S)-, SCHEMBL320136, CHEMBL253998, BDBM26663, DTXSID00194796, HMS1539M05, HY-N3942, LMPK12140164, STL564423, AKOS001737904, NCGC00017206-01, NCGC00017206-02, NCGC00142379-01, DA-53567, MS-24833, XP161632, CS-0024491, C09752, G13063, AJ-738/21233006, SR-01000530493, SR-01000530493-1, BRD-K83252656-001-01-7, Q27106734, (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one, (2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one, (2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)-, Glabranine, (2S)-2,3-Dihydro-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| 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, Pyranocoumarins |
| Deep Smiles | CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))))))))))O)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11309, P33261, P15917, P08684, P10635, P11712, O42275, P22303 |
| Iupac Name | (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT213, NPT109, NPT110, NPT212, NPT204 |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAWSYIQAGQMLFS-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.525 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.75 |
| Synonyms | glabranin, glabranine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Glabranin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| 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 | -4.9652312 |
| Inchi | InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins, Flavonoids |
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FOUND_INto/from Acritopappus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Adenocarpus Hispanicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference: - 61. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference: - 63. Outgoing r'ship
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FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference: - 65. Outgoing r'ship
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FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 68. Outgoing r'ship
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FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Reference: - 93. Outgoing r'ship
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FOUND_INto/from Parmelia Perlata (Plant) Rel Props:Reference: - 103. Outgoing r'ship
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FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Reference: - 113. Outgoing r'ship
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FOUND_INto/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference: - 117. Outgoing r'ship
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FOUND_INto/from Reseda Odorata (Plant) Rel Props:Reference: - 124. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogon (Plant) Rel Props:Reference: - 125. Outgoing r'ship
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FOUND_INto/from Rhododendron Campylocarpum (Plant) Rel Props:Reference: - 132. Outgoing r'ship
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FOUND_INto/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 174. Outgoing r'ship
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FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 182. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Reference: - 183. Outgoing r'ship
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FOUND_INto/from Typha Australis (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Reference: - 186. Outgoing r'ship
FOUND_INto/from Utricularia Australis (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Viburnum Dilatatum (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Viola Betonicifolia (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Viola Biflora (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Viola Canescens (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Viola Cinerea (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Viola Diffusa (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Viola Hondoensis (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Viola Mandshurica (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 196. Outgoing r'ship
FOUND_INto/from Viola Patrinii (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Viola Pilosa (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Viola Placida (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Viola Serpens (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Viola Suffruticosa (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Viola Sylvatica (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Viola Sylvestris (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Viola Tricolor (Plant) Rel Props:Reference: - 205. Outgoing r'ship
FOUND_INto/from Virola Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 206. Outgoing r'ship
FOUND_INto/from Vittadinia Australis (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Waldheimia Glabra (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Walsura Trifoliata (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Wikstroemia Lanceolata (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Zephyranthes Flava (Plant) Rel Props:Reference: