(1S,4S,5R,6R,7R,8R,13S,17S,18S,19R)-8-[(Z)-3,4-dimethylpent-2-enyl]-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID: 5459060
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| Compound Synonyms | NSC608504 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4CCC5CCC43C5C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | C/C=C/C[C@H]C=O)OC[C@@][C@@H]6[C@@H]C)[C@@H]O)[C@][C@@H]6[C@@][C@@H]C%10)C=CC=O)[C@H]6O))))C)))C)))OC7))O))))))))))))/CC)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,5R,6R,7R,8R,13S,17S,18S,19R)-8-[(Z)-3,4-dimethylpent-2-enyl]-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H38O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 |
| Inchi Key | OLLSASRUNICQER-TVAMVDQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | quecellin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CC(C)=CC(C)=O, CO, COC(C)=O, CO[C@@](C)(C)O |
| Compound Name | (1S,4S,5R,6R,7R,8R,13S,17S,18S,19R)-8-[(Z)-3,4-dimethylpent-2-enyl]-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Exact Mass | 474.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H38O7/c1-12(2)13(3)7-8-16-20-15(5)21(29)27(32)24-25(6)17(14(4)9-18(28)22(25)30)10-19(34-23(16)31)26(20,24)11-33-27/h7,9,12,15-17,19-22,24,29-30,32H,8,10-11H2,1-6H3/b13-7-/t15-,16-,17+,19?,20-,21-,22-,24-,25-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C(=O)OC3[C@@]24CO[C@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)C/C=C(/C)\C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788171360536