CID 10452259
PubChem CID: 10452259
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| Compound Synonyms | NIGAKILACTONE A, (1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-15,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione, CHEBI:80860, C17012, Q27151362 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@H]O)[C@@H]O)[C@@H][C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-15,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIVURVYGGHVTQO-CUCOLZSJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.493 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.839 |
| Synonyms | nigakilactone-a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC(=CC)C(C)=O |
| Compound Name | CID 10452259 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3741830000000004 |
| Inchi | InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)O)O)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 Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all