Farnesiaside
PubChem CID: 398039
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| Compound Synonyms | Farnesiaside, NSC707141, CHEMBL1975448, NSC-707141, NCI60_038104 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C1CCC1CC34CC(CCC3C12)C(C)C4CC1CCCCC1 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | OCCOCO[C@H]C=C)[C@H]C[C@@]5[C@@H]O)C[C@]C5CC9)))C)[C@@H][C@@H]O)OC=O)[C@@]5CC9))C)))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C4C(CCC5C(O)OCC54)CC3(C2)C1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,6R,9S,10S,11R,15R,17S)-2,9-dihydroxy-6,11-dimethyl-16-methylidene-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[13.2.1.01,12.03,11.06,10]octadecan-7-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O10 |
| Scaffold Graph Node Bond Level | C=C1C2CCC3C4C(CCC5C(=O)OCC54)CC3(C2)C1OC1CCCCO1 |
| Inchi Key | WMIPXFSQLLVMKU-JLIIVFCQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | farnesiaside |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)OC, O=C1CC[C@@H](O)O1 |
| Compound Name | Farnesiaside |
| Exact Mass | 510.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H38O10/c1-10-11-4-5-14-25(3)12(6-7-24(2)18(25)21(32)36-23(24)33)19(31)26(14,8-11)20(10)35-22-17(30)16(29)15(28)13(9-27)34-22/h11-22,27-32H,1,4-9H2,2-3H3/t11-,12?,13?,14?,15?,16?,17?,18-,19+,20+,21+,22?,24-,25+,26-/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@H]([C@@]45C[C@@H](CCC4[C@]3([C@@H]1[C@H](OC2=O)O)C)C(=C)[C@@H]5OC6C(C(C(C(O6)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Farnesiana (Plant) Rel Props:Reference:ISBN:9770972795006