Epistephamiersine
PubChem CID: 91895297
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| Compound Synonyms | Epistephamiersine, 52389-15-8, AKOS032962346, CS-0024301, (7,8,10)-8,10-Epoxy-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one, 4H,6H-3a,6-Methano-4,10b-propano-1H-[2]benzoxepino[4,5-b]pyrrole, hasubanan-6-one deriv. |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC24CCCC4(C1)C1CCCCC31 |
| Np Classifier Class | Hasubanan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@H]C=O)C[C@][C@@][C@@]6OC))O[C@@H]C5)cc7cOC))ccc6))OC)))))))))NC)CC5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CC2OC3CC24NCCC4(C1)C1CCCCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,8S,10S,11R,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H27NO6 |
| Scaffold Graph Node Bond Level | O=C1CC2OC3CC24NCCC4(C1)c1ccccc13 |
| Inchi Key | UTTZNWQGZHNUIG-JMMIECQRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | epistephamiersine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, COC, CO[C@@](C)(C)OC, cOC |
| Compound Name | Epistephamiersine |
| Exact Mass | 389.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 389.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20-,21-/m0/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@H](C(=O)C3)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279