Licopyranocoumarin
PubChem CID: 122851
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| Compound Synonyms | Licopyranocoumarin, 117038-80-9, UNII-4X8VZO798F, 4X8VZO798F, 7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one, 121249-16-9, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3-(2,4-dihydroxyphenyl)-7,8-dihydro-8-(hydroxymethyl)-5-methoxy-8-methyl-, (+)-, 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one, GU-7, GU 7, CHEMBL597425, SCHEMBL2221932, DTXSID20922255, CHEBI:175896, LMPK12160021, AKOS040761984, 3-(3,4-Dihydroxyphenyl)-8-hydroxymethyl-8-methyl-5-methoxy-6,7-dihydro-2H,8H-benzo(1,2-b-5,4-b')dipyran-2-one, DA-54916, HY-119804, CS-0078048, Q27260633, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3-(2,4-dihydroxyphenyl)-7,8-dihydro-8-(hydroxymethyl)-5-methoxy-8-methyl-, 3-(2,4-Dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | OCCC)CCccO6)cccc6OC)))ccc=O)o6))cccccc6O)))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Glycyrrhiza species Licopyranocoumarin is found in herbs and spices. |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2,4-dihydroxyphenyl)-2-(hydroxymethyl)-5-methoxy-2-methyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-3-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccccc1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOBCUWLJOZHPQL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.025 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.537 |
| Synonyms | Licopyranocoumarin, licopyranocoumarin |
| Substituent Name | Hydroxyisoflavonoid, Isoflav-3-enone skeleton, Linear pyranocoumarin, Pyranocoumarin, Pyranochromene, Coumarin, 1-benzopyran, Benzopyran, Chromane, Resorcinol, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Licopyranocoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4434379428571438 |
| Inchi | InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyisoflavonoids |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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