Buddledin A
PubChem CID: 5281514
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| Compound Synonyms | BUDDLEDIN A, CHEBI:3206, CHEMBL485981, 62346-20-7, [(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate, AC1NQYK4, CHEBI:542717, DTXSID501125577, (1R,2R,4E,9S)-2-(Acetyloxy)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one, BDBM50241571, C09623, Q27105992, (1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxobicyclo[7.2.0]undec-4-en-2-yl acetate, [(1S,5E,8R,9R)-6,10,10-trimethyl-2-methylene-7-oxo-8-bicyclo[7.2.0]undec-5-enyl] acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC(C)C2CCC2C1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]C=O)/C=C/CCC=C)[C@@H][C@@H]9CC4)C)C))))))))/C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC(O)CC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P23219, P12527 |
| Iupac Name | [(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT30 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | C=C1CCC=CC(=O)CC2CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXWKLEULMBLXJM-PCRFWOPQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.59 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.783 |
| Synonyms | buddledin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(C)=O, C=C(C)C, CC(=O)OC |
| Compound Name | Buddledin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6139311999999997 |
| Inchi | InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1 |
| Smiles | C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(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