Meliacarpin
PubChem CID: 183572
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 122616-69-7, Meliacarpin, DTXSID60924218, methyl (4S,5R,6S,7S,8R,11R,12R,14S,15S)-7,12,14-trihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate, Methyl 3,8,10-trihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4,10a-dimethyldecahydro-1H,7H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@H]OCC[C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@][C@@H]C[C@@H]%10O)))O))C)CO5)))))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (4S,5R,6S,7S,8R,11R,12R,14S,15S)-7,12,14-trihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O11 |
| Scaffold Graph Node Bond Level | C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 |
| Inchi Key | XZLYOYWLXWDJGK-DHNZWWINSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | meliacarpin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@@]1(C)C |
| Compound Name | Meliacarpin |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H36O11/c1-22-9-35-15-17(22)25(13(29)8-12(22)28)10-36-16(20(31)33-4)18(25)23(2,19(15)30)27-14-7-11(24(27,3)38-27)26(32)5-6-34-21(26)37-14/h5-6,11-19,21,28-30,32H,7-10H2,1-4H3/t11-,12+,13-,14?,15+,16-,17-,18-,19+,21-,22+,23-,24-,25?,26-,27-/m0/s1 |
| Smiles | C[C@]12CO[C@@H]3[C@@H]1C4(CO[C@@H]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)C(=O)OC)[C@H](C[C@H]2O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006