Javanicin C
PubChem CID: 196796
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| Compound Synonyms | Javanicin C, 126149-71-1, (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,11,15-trimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one, 18-Norpicras-2-en-1-one, 11,13-dihydroxy-2,12,16-trimethoxy-, (11alpha,12beta,16beta)-, (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,11,15-trimethoxy-2,14,17-trimethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-4-en-3-one, DTXSID60925427, AKOS040752167, HY-123083, (1S,2R,3S,3aR,3a1R,5S,6aR,7aR,11aS,11bS)-1,3-dihydroxy-2,5,10-trimethoxy-3,3a1,11a-trimethyl-2,3,3a,3a1,4,5,6a,7,7a,8,11a,11b-dodecahydrodibenzo[de,g]chromen-11(1H)-one, 1,3-Dihydroxy-2,5,10-trimethoxy-3,11a,11c-trimethyl-2,3,3a,4,5,6a,7,7a,8,11a,11b,11c-dodecahydrophenanthro[10,1-bc]pyran-11(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC4CCCC(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CO[C@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))OC)))))C)))C)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OCCC4CCCC(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,11,15-trimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O7 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OCCC4CCCC(C12)C43 |
| Inchi Key | CMAMLOVJSUVTPI-FGDGJSBZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | javanicin c |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, CO, COC, CO[C@H](C)OC |
| Compound Name | Javanicin C |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| 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 |
| Inchi | InChI=1S/C22H34O7/c1-20-11(7-8-12(26-4)18(20)24)9-14-21(2)13(10-15(27-5)29-14)22(3,25)19(28-6)16(23)17(20)21/h8,11,13-17,19,23,25H,7,9-10H2,1-6H3/t11-,13-,14-,15+,16+,17-,19-,20+,21-,22+/m1/s1 |
| Smiles | C[C@@]12[C@H](CC=C(C1=O)OC)C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@H](O3)OC)(C)O)OC)O)C |
| 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 Javanica (Plant) Rel Props:Reference:ISBN:9788172362461