Samaderine E
PubChem CID: 10475714
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| Compound Synonyms | Samaderine E, 64356-67-8, 14-epi-samaderine E, CHEBI:66161, DTXSID50440578, (1R,2S,6R,8S,12S,13S,14R,15R,16S,17R)-2,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione, (1beta,11beta,12alpha)-1,11,12,14-tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione, (1R,2S,6R,8S,12S,13S,14R,15R,16S,17R)-2,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-4,11-dione, DTXCID00391400, NSC269442, NSC-269442, SAMADERINE (B619376K034), B619376K034, Q27134687 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@]C%14)O)[C@]C)OC5))[C@H][C@@H]6O))O))))))C))O))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,6R,8S,12S,13S,14R,15R,16S,17R)-2,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGGPOESVKAWHRB-KZOVRTNRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.64 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.281 |
| Synonyms | samaderine e, samaderine-e |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO, COC |
| Compound Name | Samaderine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1073040000000007 |
| Inchi | InChI=1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4(CC(=O)O3)O)(OC5)C)O)O)C)O |
| Nring | 4.0 |
| 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 Basella Alba (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042084; ISBN:9789327275590 - 4. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all