precocene II
PubChem CID: 12565
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| Compound Synonyms | Precocene II, 644-06-4, Ageratochromene, Precocene 2, PRICOCENE II, 6,7-Dimethoxy-2,2-dimethyl-2H-chromene, Precocen 2, 6,7-dimethoxy-2,2-dimethylchromene, 2H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-, 6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran, 6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran, Preconene II, EINECS 211-408-5, 1W2R4TRY5H, NSC 318792, BRN 0160683, CHEBI:35606, AI3-36847, NSC-318792, DTXSID9060942, 6,7-Dimethoxy-2,2-dimethyl-2H-1-benzopyran, 5-17-05-00288 (Beilstein Handbook Reference), UNII-1W2R4TRY5H, Prococene II, 6,7-methoxy-2,2-dimethylchromene, SCHEMBL119925, CHEMBL448964, DTXCID9044299, NSC318792, STL564529, AKOS024306983, NCGC00160199-01, NCGC00160199-01!PRECOCENE II, DB-054653, Dimethoxy-2,2-dimethyl-3-chromene, 6,7-, HY-122940, 2H-1-Benzopyran,7-dimethoxy-2,2-dimethyl-, 6,7-Dimethoxy-2,2-dimethyl-2H-chromene #, CS-0090588, NS00010549, C09018, Q27104316, 6,7-dimethoxy-2,2-dimethyl-(2H)-benzopyran (Precocene II ) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27695 |
| Iupac Name | 6,7-dimethoxy-2,2-dimethylchromene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O3 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTIDGSWTMLSGAH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.801 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.412 |
| Synonyms | ageratochromene, ageratochromene (precocene ii), ageratochromene(precocene ii), precocene ii, precocene-ii |
| Esol Class | Soluble |
| Functional Groups | cC=CC, cOC |
| Compound Name | precocene II |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| 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 | -3.4427615999999994 |
| Inchi | InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C |
| 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 Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080102 - 2. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gerbera Lanuginosa (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1280418 - 10. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800 - 11. Outgoing r'ship
FOUND_INto/from Senecio Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all