methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3-ethyl-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
PubChem CID: 10417797
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 271.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CC(C)C(CC4CCCCC4)CC3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=C[C@@]C)[C@H][C@@H]C6=O))C))C[C@@H][C@][C@@H]6[C@@H]O)[C@H]O)[C@][C@@H]6[C@H]C=O)O%10))OC=O)/C=C/COC=O)C)))C)C))CC))))))))OC7))C=O)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5CC(OC6CCCCO6)C(O)CC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3-ethyl-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O18 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5C=C(OC6CCCCO6)C(=O)CC5CC(O1)C24CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INEPMPYUXFBNMS-HRXLEDENSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7567567567567568 |
| Logs | -3.48 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.345 |
| Synonyms | yadanzioside o, yadanziosides o |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(C)=C/C(=O)OC, CC=C(O[C@@H](C)OC)C(C)=O, CO, COC, COC(C)=O |
| Compound Name | methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3-ethyl-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.3 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 782.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.209991800000004 |
| Inchi | InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(46)26(45)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-31(27)47)51-32-25(44)24(43)23(42)19(12-38)52-32/h9,11,14,17,19-20,23-30,32,38,42-46H,8,10,12-13H2,1-7H3/b16-9+/t14-,17-,19+,20+,23+,24-,25+,26+,27+,28+,29+,30-,32+,35-,36+,37-/m0/s1 |
| Smiles | CC/C(=C\C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@]5(C=C(C(=O)[C@H]([C@@H]5C[C@H]4OC1=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC)/C(C)(C)OC(=O)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all