Elaeodendroside A
PubChem CID: 321250
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| Compound Synonyms | Elaeodendroside A, 64144-98-5, DTXSID90313510, 5,11-dihydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo(15.11.0.03,15.04,12.07,11.019,27.023,27)octacos-15-en-6-one, 5,11-dihydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one, NSC270929, DTXCID90264634, NSC270926, NSC-270926, NSC-270929 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C4CCC5CC6CC7CCCC8CCCC87CC6CC5C4CC(C)C23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)CCCCC5C)C=O)CO)CC6CCC=CCCCC%106C)))OCOCOC5CCOC9O%13))))))))))))))))))))))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C4CCC5CC6OC7OCCC8OCOC87OC6CC5C4CC(O)C23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,11-dihydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C4CCC5=CC6OC7OCCC8OCOC87OC6CC5C4CC(=O)C23)CO1 |
| Inchi Key | FFADSNLFGAQRCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | elaeodendroside a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CC=C(C)C, CO, COC1OCCOC12COCO2 |
| Compound Name | Elaeodendroside A |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H36O10/c1-26-11-19-18(38-25-29(39-19)20(6-8-34-25)36-13-37-29)10-15(26)3-4-17-22(26)23(31)24(32)27(2)16(5-7-28(17,27)33)14-9-21(30)35-12-14/h9-10,16-20,22-23,25,31,33H,3-8,11-13H2,1-2H3 |
| Smiles | CC12CC3C(C=C1CCC4C2C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC7C8(O3)C(CCO7)OCO8 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cassine Glauca (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084; ISBN:9788185042114