Angeloylgomisin H
PubChem CID: 26204131
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| Compound Synonyms | Angeloylgomisin H, 66056-22-2, UNII-Y16R9MI4T6, Y16R9MI4T6, Angeloyl gomisin H, [(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (6S,7S,12aR)-5,6,7,8-tetrahydro-7-hydroxy-2,3,10,11,12-pentamethoxy-6,7-dimethyldibenzo(a,C)cycloocten-1-yl ester, (2Z)-, CHEMBL1092320, SCHEMBL10040207, CHEBI:184022, AKOS040760113, FA74450, AC-34147, Q27294127 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | C/C=CC=O)OccOC))cOC))ccc6-cccccc6OC)))OC)))OC))))C[C@][C@H]C8)C))C)O)))))))))))))/C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSAUXCVJDYCLRS-XSIRQHFTSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.925 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.484 |
| Synonyms | angeloylgomisin h |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cOC, cOC(=O)/C(C)=CC |
| Compound Name | Angeloylgomisin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.818612266666668 |
| Inchi | InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C |
| Nring | 3.0 |
| 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