Epiisorosmanol
PubChem CID: 13820510
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| Compound Synonyms | Epiisorosmanol, 87980-67-4, (1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, (1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(6.6.2.01,10.02,7)hexadeca-2,4,6-trien-15-one, 6?-Hydroxycarnosol, CHEMBL2333536, XH170499 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC13C1CCCCC21 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O[C@@H][C@@H]OC=O)[C@][C@@H]6CC)C)CCC6)))))cc6ccCC)C))cc6O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC3CCCCC31C1CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3CCCCC13c1ccccc12 |
| Inchi Key | UXVPWKDITRJELA-WWNBULGVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6beta-hydroxy-carnosol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cO |
| Compound Name | Epiisorosmanol |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)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 Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279