(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID: 637313
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(CC3CCCCC3)C3CCCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@H]O[C@@]C)CCC=CC)C=O)O[C@H]5[C@H][C@@H]%10CC=C5C)))))))))))))))[C@@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(OC3CCCCO3)C3CCCC3C2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC(OC3CCCCO3)C3CC=CC3C2O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHKZFBZPPKMCMS-DALAPOTLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.056 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.26 |
| Synonyms | cuminoside a |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)OC1, CC=C(C)C, CO, CO[C@H](C)OC |
| Compound Name | (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9726705999999998 |
| Inchi | InChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@@H]1[C@H]3C(=C(C(=O)O3)C)CC[C@]2(C)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cuminum Cyminum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all