Eupatoriochromene
PubChem CID: 100768
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| Compound Synonyms | Eupatoriochromene, 19013-03-7, DEMETHYLENCECALIN, Desmethylencecalin, Ethanone, 1-(7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, 1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone, 7-demethylencecalin, 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone, O9Y1UY34HC, CHEBI:4936, NSC-363789, 1-(7-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one, NSC 363789, Spectrum_000670, 6-acetyl-7-hydroxy-2,2-dimethylchromene, SpecPlus_000198, Spectrum2_000671, Spectrum3_001246, Spectrum4_001452, Spectrum5_000063, DE(METHYL)ENCECALIN, UNII-O9Y1UY34HC, C09006, BSPBio_002752, KBioGR_001963, KBioSS_001150, SPECTRUM300061, CHROMENE DERIV (HERZ), DivK1c_006294, SPBio_000761, CHEMBL443462, MEGxp0_001834, KBio1_001238, KBio2_001150, KBio2_003718, KBio2_006286, KBio3_002252, DTXSID70172485, SVUVYHFYZBCYRF-UHFFFAOYSA-N, HMS1923G11, UAA01303, CCG-38569, NSC363789, AKOS022652862, CS-W000239, SDCCGMLS-0066474.P001, NCGC00095249-01, NCGC00095249-02, NCGC00095249-03, NCGC00095249-04, FS-10526, HY-119596, CS-0070032, NS00067875, G69895, 1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)ethanone, BRD-K55704455-001-02-2, Q27106568, 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-ethanone, 1-(7-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-ethanone, 1-(7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)ETHANONE, KETONE, 7-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL METHYL, InChI=1/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | CC=O)cccC=CCOc6cc%10O)))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NUW8, P51450, P00352, P15428, P08684, P04062, Q9Y6L6, Q9NPD5 |
| Iupac Name | 1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT50, NPT94, NPT151, NPT109 |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O3 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVUVYHFYZBCYRF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.236 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.262 |
| Synonyms | eupatoriochromene |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Eupatoriochromene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1245624 |
| Inchi | InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 |
| Smiles | CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700579 - 2. Outgoing r'ship
FOUND_INto/from Duboisia Myoporoides (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Semiserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gerbera Lanuginosa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Myroxylon Pereirae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all