[(2S,3R,4S,5S,6R)-2-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID: 14313739
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC3CCCCC3)CCC3(CC3)CC12 |
| Np Classifier Class | Illudane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@]C=CC)C[C@][C@H]6C=O)CC9)C)C))))C)O))CC3)))))))[C@@H][C@H][C@@H]6O))O))OC=O)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2(OC3CCCCO3)CCC3(CC3)CC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O9 |
| Scaffold Graph Node Bond Level | O=C1CCC2(OC3CCCCO3)C=CC3(CC3)CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYLFQOVBQSESBN-HOJIOWHPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.15 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.967 |
| Synonyms | hypoloside a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[(3aR,7R,7aR)-7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.088599200000001 |
| Inchi | InChI=1S/C23H34O9/c1-11-8-23(10-20(3,4)18(28)17(23)21(5,29)22(11)6-7-22)32-19-16(30-12(2)25)15(27)14(26)13(9-24)31-19/h8,13-17,19,24,26-27,29H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,17-,19+,21-,23+/m1/s1 |
| Smiles | CC1=C[C@@]2(CC(C(=O)[C@@H]2[C@@](C13CC3)(C)O)(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypolepis Punctata (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Peperomia Tetraphylla (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhaphidophora Decursiva (Plant) Rel Props:Source_db:npass_chem_all