Uncinatone
PubChem CID: 442547
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| Compound Synonyms | Uncinatone, 1770782-39-2, 99624-92-7, C09976, AC1L9D22, CHEBI:9861, SCHEMBL4743868, CHEMBL4159483, DTXSID10912584, AKOS032948874, FS-9229, (9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one, Phenanthro[3,2-b]furan-6(2H)-one, 1,8,9,11b-tetrahydro-7,11-dihydroxy-3,4,9,11b-tetramethyl-, (9S,11bS)-, Q27108504, (9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f]benzofuran-6-one, 7,11-Dihydroxy-3,4,9,11b-tetramethyl-1,8,9,11b-tetrahydrophenanthro[3,2-b]furan-6(2H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCC3CC12 |
| Np Classifier Class | Abeoabietane diterpenoids, Furanoabietane diterpenoids |
| Deep Smiles | C[C@H]CccO5)cO)ccc6O))C=O)C=C[C@]6C)CCC=C6C))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CC3OCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC2c2cc3c(cc21)CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQGPVLVWUUPQMQ-FVINQWEUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -4.242 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.371 |
| Synonyms | uncinatone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)C=C(C)C(C)=C(C)C, cO, cOC |
| Compound Name | Uncinatone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.310330399999999 |
| Inchi | InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Indicum (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all