(1R,2R,5S,9S,12S,16R)-5-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-8,11-dione
PubChem CID: 101552747
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(C)C3CCCCC3C3CCCC1C23 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O=CC=C[C@]O)CC[C@@H]6[C@@][C@H][C@@H]%10OC=O)[C@@]5C)CCC9))))))))C)))))CC)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2C(O)C3CCCCC3C3CCCC1C32 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,5S,9S,12S,16R)-5-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1OC2C(=O)C3=CCCCC3C3CCCC1C23 |
| Inchi Key | UGRRLQKVGXWATD-UYGWLRSGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | juniperolide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(C)=O, CO, COC(C)=O |
| Compound Name | (1R,2R,5S,9S,12S,16R)-5-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-6-ene-8,11-dione |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O4/c1-11(2)20(23)9-6-13-12(10-20)14(21)15-16-18(13,3)7-5-8-19(16,4)17(22)24-15/h10-11,13,15-16,23H,5-9H2,1-4H3/t13-,15+,16+,18+,19-,20+/m0/s1 |
| Smiles | CC(C)[C@]1(CC[C@H]2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:ISBN:9788172362461