Precocene I
PubChem CID: 28619
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| Compound Synonyms | Precocene I, 17598-02-6, 7-methoxy-2,2-dimethyl-2H-chromene, Precocene 1, 7-Methoxy-2,2-dimethylchromene, PRICOCENE I, 6-Demethoxyageratochromene, Demethoxyageratochromene, 7-Methoxy-2,2-dimethyl-3-chromene, 2,2-Dimethyl-7-methoxy-2H-1-benzopyran, 2H-1-Benzopyran, 7-methoxy-2,2-dimethyl-, NSC 318791, EINECS 241-566-0, 25HLF91DGR, BRN 0133917, CHEBI:8368, 2H-1-BENZOPYRAN, 2,2-DIMETHYL-7-METHOXY-, AI3-36846, 2,2-Dimethyl-2H-chromen-7-yl methyl ether, NSC-318791, DTXSID2037261, 7-METHOXY-2,2-DIMETHYL-2H-1-BENZOPYRAN, UNII-25HLF91DGR, Prococene I, Precocene I, 99%, bmse000754, SCHEMBL118080, CHEMBL451866, DTXCID0017261, NSC318791, AKOS006229098, SB67357, AS-42606, DB-044242, NS00025777, 2,2-Dimethyl-2H-chromen-7-yl methyl ether #, C09017, Q27108062, 241-566-0, InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Merohemiterpenoids |
| Deep Smiles | COcccccc6)OCC=C6))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2,2-dimethylchromene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPTJXGLQLVPIGP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.061 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.646 |
| Synonyms | 6-demethoxy ageratochromene, 6-demethoxy-ageratochromene (precocene i), 7-methoxy-2,2-dimethychromene (preocene 1), 7-methoxy-2,2-dimethyl chromen c (precocene 1), 7-methoxy-2,2-dimethyl- chromene, 7-methoxy-2,2-dimethylchromene |
| Esol Class | Soluble |
| Functional Groups | cC=CC, cOC |
| Compound Name | Precocene I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| 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 | -3.3811432571428575 |
| Inchi | InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C=C2)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 Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 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 Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Passiflora Foetida (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715