methyl (1R,2S,3R,6R,11S,12S,13S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4R,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-9-ene-17-carboxylate
PubChem CID: 23304264
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 248.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCC(CC4CCCCC4)CC3C3CCC4CCC23C4C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C=CC)C[C@@][C@@H]6O))C)CCO)CO)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)C)))))))CO5))))C=O)OC)))))))))))))[C@@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4C5CC(OC6CCCCO6)CCC5CC(O1)C24CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1R,2S,3R,6R,11S,12S,13S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4R,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-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O16 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4C5CC(OC6CCCCO6)C=CC5CC(O1)C24CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPVONKABOQLBGH-LCIYZYCJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 7.0 |
| Synonyms | yadanzioside d |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CO, COC, COC(C)=O, CO[C@@H](C)OC |
| Compound Name | methyl (1R,2S,3R,6R,11S,12S,13S,17S)-3-acetyloxy-12,15,16-trihydroxy-9,13-dimethyl-4-oxo-11-[(2R,3R,4R,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-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 644.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.560262600000004 |
| Inchi | InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11?,12-,13+,14+,15+,16+,17+,18?,19+,20?,21+,22+,23?,25+,27-,28+,29-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2(C1C[C@@H]3[C@]45C2C(C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O |
| 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 Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients