Lomatin
PubChem CID: 600670
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| Compound Synonyms | Lomatin, 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one, 1147-25-7, 5325-40-6, 9-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-8H-PYRANO2,3-FCHROMEN-2-ONE, CHEMBL503137, (-)-(3'S)-lomatin, 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-h)chromen-2-one, 9-Hydroxy-8,8-dimethyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-2-one, 9-HYDROXY-8,8-DIMETHYL-9,10-DIHYDRO-2H,8H-PYRANO(2,3-F)CHROMEN-2-ONE, (A+/-)-Lomatin, Spectrum_001508, SpecPlus_000910, Spectrum2_000735, Spectrum3_001638, Spectrum4_001857, Spectrum5_000394, 9-Hydroxy-8,8-dimethyl-9,10-dihydro-8H-pyrano[2,3-f]chromen-2-one, Oprea1_062915, Oprea1_769350, BSPBio_003335, KBioGR_002295, KBioSS_001988, MLS001207443, DivK1c_007006, SPECTRUM1504158, SPBio_000690, MEGxp0_001426, SCHEMBL6273711, CHEMBL1414353, ACon1_000110, CHEBI:91573, KBio1_001950, KBio2_001988, KBio2_004556, KBio2_007124, KBio3_002555, DTXSID601346516, HMS2831N08, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9-hydroxy-8,8-dimethyl-, (R)-(+)-, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 9,10-dihydro-9-hydroxy-8,8-dimethyl-, (R)-(+)-, BDBM50361398, CCG-40141, STK396309, AKOS000546641, AKOS021983178, SDCCGMLS-0066803.P001, NCGC00095689-01, NCGC00095689-02, NCGC00095689-03, SMR000504765, AB00053122-02, AB00813344-06, BRD-A19918940-001-03-6, Q27163407, 9-hydroxy-8,8-dimethyl-9,10-dihydro-pyrano[6,5-h]chromen-2-one, 9-HYDROXY-8,8-DIMETHYL-2H,8H,9H,10H-PYRANO[2,3-H]CHROMEN-2-ONE, 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h][1]benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cCCO)COc6cc%10))))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P10636, P00352, P00811, P15428, P08684, P83916, O89049, P56817, O75496, Q9Y6L6, Q9NPD5 |
| Iupac Name | 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT149, NPT48, NPT51, NPT94, NPT151, NPT109 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJSHBYQGQRPVNO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.151 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.838 |
| Synonyms | jatamansinol, lomatin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Lomatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| 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 | -1.916535511111111 |
| Inchi | InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3 |
| Smiles | CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536