Buddledin C
PubChem CID: 5352042
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| Compound Synonyms | Buddledin C, CHEMBL465682, NSC314035, NSC-314035, (1R,4e,9s)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one, BDBM50250796, DB-309646, Bicyclo[7.2.0]undec-4-en-3-one,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC(C)C2CCC2C1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C=CCC/C=C/C=O)C[C@@H][C@@H]9CC4C)C)))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC(O)CC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P12527 |
| Iupac Name | (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCC=CC(=O)CC2CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXSUIPOSVGSLQP-PGJRDNSLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.667 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.693 |
| Synonyms | buddledin c |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(C)=O, C=C(C)C |
| Compound Name | Buddledin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3735079999999997 |
| Inchi | InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7+/t12-,13-/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1=O)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all