(4S)-4-[(2,6-dimethylphenyl)methyl]-3-methylideneoxan-2-one
PubChem CID: 90475612
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C=C[C@H]CCOC6=O)))))CccC)cccc6C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | CC1C(CC2CCCCC2)CCOC1O |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-[(2,6-dimethylphenyl)methyl]-3-methylideneoxan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OCCC1Cc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXYKHKYNFWGGQW-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -4.258 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.143 |
| Synonyms | secocrispiolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)OC |
| Compound Name | (4S)-4-[(2,6-dimethylphenyl)methyl]-3-methylideneoxan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| 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 | -3.652479870588235 |
| Inchi | InChI=1S/C15H18O2/c1-10-5-4-6-11(2)14(10)9-13-7-8-17-15(16)12(13)3/h4-6,13H,3,7-9H2,1-2H3/t13-/m1/s1 |
| Smiles | CC1=C(C(=CC=C1)C)C[C@H]2CCOC(=O)C2=C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Holosericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pulicaria Undulata (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Galericulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all