Elaeodendroside F
PubChem CID: 44424481
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| Compound Synonyms | elaeodendroside F, CHEBI:65826, (1R,2S,3aS,3bR,6aR,7aS,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-2-yl acetate, ((3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacos-1-en-20-yl) acetate, (1R,2S,3aS,3bR,6aR,7aS,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta(7,8)phenanthro(2,3-b)pyrano(3,2-e)(1,4)dioxin-2-yl acetate, [(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate, CHEMBL228565, Q27134319, 97806-67-2 |
|---|---|
| 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(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H]CCO[C@@H][C@@]6O)O[C@@H]C[C@@]C)C=C[C@H]6O%10)))CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5CC4CCC23)CO1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3R,5S,9S,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CC5OC6CCCOC6OC5C=C4CCC23)CO1 |
| Inchi Key | NRVDOTUZYZELQD-DLZLJHGGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | elaeodendroside f |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC1=CC(=O)OC1, CO, COC, CO[C@H]1OCCO[C@]1(C)O |
| Compound Name | Elaeodendroside F |
| Exact Mass | 574.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 574.7 |
| 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/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24-,26-,27-,28-,29+,30-,31-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@H](CCO[C@H]7O5)OC)O)O |
| 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:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Elaeodendron Glaucum (Plant) Rel Props:Source_db:npass_chem_all