Dihydrobuddledin A
PubChem CID: 10588681
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| Compound Synonyms | dihydrobuddledin A, ((1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo(7.2.0)undecanyl) acetate, ((1S,6S,8R,9R)-6,10,10-trimethyl-2-methylidene-7-oxo-8-bicyclo(7.2.0)undecanyl) acetate, [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate, [(1S,6S,8R,9R)-6,10,10-trimethyl-2-methylidene-7-oxo-8-bicyclo[7.2.0]undecanyl] acetate, CHEMBL479874 |
|---|---|
| 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 | Caryophyllane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]C=O)[C@@H]C)CCCC=C)[C@@H][C@@H]9CC4)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 | 436.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P12527 |
| Iupac Name | [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H26O3 |
| Scaffold Graph Node Bond Level | C=C1CCCCC(=O)CC2CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTCQYLMDRIDPGV-ZGMNHVEMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.755 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.19 |
| Synonyms | dihydrobuddledin a |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O |
| Compound Name | Dihydrobuddledin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7776303999999996 |
| Inchi | InChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1 |
| Smiles | C[C@H]1CCCC(=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 | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adenia Globosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Berberis Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 3. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 4. Outgoing r'ship
FOUND_INto/from Buddleja Asiatica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Buddleja Crispa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Buddleja Macrostachya (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Buddleja Madagascariensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Buddleja Neemda (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Buddleja Scordioides (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Buddleja Variabilis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Cordia Globosa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Gomphrena Globosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Isachne Globosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10514305 - 19. Outgoing r'ship
FOUND_INto/from Wolffia Globosa (Plant) Rel Props:Reference: