14-Deoxylactucin
PubChem CID: 156302
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| Compound Synonyms | 14-Deoxylactucin, 74635-52-2, (3aR,4S,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione, 11,13-dehydrodesacetyl-matricarin, 11,13-Dehydrodesacetylmatricarin, 14-deoxy-lactucin, CHEMBL4099705, DTXSID20225617, NS00094655, 14-Deoxylactucin (Dehydrodesacetylmatricarin), Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4-hydroxy-6,9-dimethyl-3-methylene-, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3C(C)CCC32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1C(O)CCC12 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4S,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C3C=CC(=O)C3=CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLUKLZVIROBDGI-SCUASFONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.422 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.6 |
| Synonyms | 14-deoxylactucin |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, CC1=CC(=O)C(=C(C)C)C1, CO |
| Compound Name | 14-Deoxylactucin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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 | -1.7876917999999995 |
| Inchi | InChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12-,13+,14+/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)C |
| Nring | 3.0 |
| 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 Collina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Rensoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arachniodes Dimorphophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Vachanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Betula Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bischofia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cotoneaster Orbicularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
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