Quassin
PubChem CID: 65571
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| Compound Synonyms | quassin, 76-78-8, Quassine, QP1YAK6QGK, UNII-QP1YAK6QGK, 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione, Quassin (~90%), QUASSIN [MI], EINECS 200-985-9, NSC 36342, CHEBI:8692, DTXSID30878613, NSC-36342, Quassin (>95%), Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-, Quassin (Mixture of Quassin, Isoquassin and Neoquassin), (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione, (3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione, SR-05000002312, NSC36342, Quassin (Standard), Quassin - 92%, QUASSIN [INCI], SCHEMBL140454, CHEMBL517016, dimethoxy(tetramethyl)[?]trione, HY-N1581R, IOSXSVZRTUWBHC-LBTVDEKVSA-N, DTXCID701016657, HY-N1581, AKOS032948714, CCG-208319, LMPR0106110002, FQ143433, MS-26447, CS-0017129, NS00009926, C08778, E88800, Q2079986, SR-05000002312-2, SR-05000002312-3, 200-985-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O42275, P81908, Q9NPD5 |
| Iupac Name | (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O6 |
| Scaffold Graph Node Bond Level | O=C1CC2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOSXSVZRTUWBHC-LBTVDEKVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.206 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.872 |
| Synonyms | nigakilactone-d, quassin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC(=CC)C(C)=O, COC(C(C)=O)=C(C)C |
| Compound Name | Quassin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6158520000000007 |
| Inchi | InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788172361266 - 3. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all