Angeloylgomisin P
PubChem CID: 13844273
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| Compound Synonyms | Angeloylgomisin P, Schisantherin C, [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate, ((8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) (Z)-2-methylbut-2-enoate, 64938-51-8, (hydroxy-tetramethoxy-dimethyl-[?]yl) (Z)-2-methylbut-2-enoate, CHEMBL491342, 77881-08-4, FS-7928 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | C/C=CC=O)O[C@@H]cccOC))ccc6-ccC[C@@H][C@@]%12C)O))C)))cccc6OC)))OCO5)))))))))OC)))OC)))))))))/C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CC3OCOC3CC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O9 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKGUPIVDQHHVMV-ATODGADHSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4642857142857143 |
| Logs | -5.304 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.198 |
| Synonyms | angeloylgomisin p |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CO, c1cOCO1, cOC |
| Compound Name | Angeloylgomisin P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.6811402000000015 |
| Inchi | InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@@]1(C)O)C)OCO4)OC)OC)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all