Psoralidin
PubChem CID: 5281806
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| Compound Synonyms | Psoralidin, 18642-23-4, 3,9-Dihydroxy-2-prenylcoumestan, UNII-G16ZUQ069L, G16ZUQ069L, 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one, 3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one, CHEBI:8616, DTXSID20171903, 3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-butenyl)-, 3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-(1)benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one, Psoralidin (5), MFCD10566617, Psoralidin (Standard), PSORALIDIN [MI], SCHEMBL3239072, CHEMBL4064323, DTXCID2094394, HY-N0232R, BDBM246524, HY-N0232, LMPK12090007, s5464, AKOS026674261, CCG-267867, CS-3757, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-, NCGC00388431-05, 3-benzofurancarboxylic acid, 2-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-6-hydroxy-, delta-lactone, AC-34016, AS-18741, DA-66993, NS00018352, P2605, EN300-6730959, AK-693/40760140, Q7256115, 3-BENZOFURANCARBOXYLIC ACID, 2-(2,4-DIHYDROXY-5-(3-METHYL-2-BUTENYL)PHENYL)-6-HYDROXY-, .DELTA.-LACTONE, 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | CC=CCcccccc6O)))oc=O)cc6occ5cccc6)O)))))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of papadi (Dolichos biflorus) and the butter bean (Phaseolus lunatus). Psoralidin is found in pulses, lima bean, and fruits. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P20292 |
| Iupac Name | 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YABIJLLNNFURIJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -3.715 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.597 |
| Synonyms | 3,9-Dihydroxy-2-prenylcoumestan, psoralidin |
| Substituent Name | Furanocoumarin, Coumestan, Angular furanocoumarin, Coumarin, 1-benzopyran, Benzopyran, Furopyran, Benzofuran, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Furan, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Psoralidin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.5473266 |
| Inchi | InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lappula Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Macrotyloma Uniflorum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tripterospermum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729