Nigakilactone C
PubChem CID: 185556
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| Compound Synonyms | Nigakilactone C, Nigakilactone, 24148-78-5, [(1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate, Nigakilacton C, QBP9GW28WH, CHEBI:80871, DTXSID40946978, C17029, Q27151368, 2,12-Dimethoxy-1,16-dioxopicras-2-en-11-yl acetate, 11alpha-Acetoxy-2,12beta-Dimethoxypicras-2-Ene-1,16-Dione, Picras-2-ene-1,16-dione, 11-(acetyloxy)-2,12-dimethoxy-, (11alpha,12beta)-, Phenanthro[10,1-bc]pyran-5,11(1H,4H)-dione, 2,3,3abeta,6abeta,7,7aalpha,8,11a,11balpha,11c-decahydro-1alpha-hydroxy-2beta,10-dimethoxy-3alpha,8alpha,11abeta,11cbeta-tetramethyl-, acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H][C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)C))))[C@]C)[C@@H]C6)[C@H]C)C=CC6=O))OC))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| 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)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JFFUKRBVELYCPJ-FIKFPIMESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.038 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.191 |
| Synonyms | nigakilactone-c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC, COC(=CC)C(C)=O |
| Compound Name | Nigakilactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| 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 | -4.223079800000001 |
| Inchi | InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/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)OC)OC(=O)C)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