4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en
PubChem CID: 354654
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| Compound Synonyms | Ferutinin, Ferutinine, 41743-44-6, Jaeschkeanadiol p-hydroxybenzoate, 4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en, [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate, Tefestrol, Benzoic acid, 4-hydroxy-, (3R,3aS,4S,8aR)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester, Benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester, (3R-(3alpha,3abeta,4beta,8aalpha))-, ((3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate, From Ferula tingiatana, 4mg7, Jaeschkeanadiol salicylate, CHEMBL465040, Ferutinin, >=98% (HPLC), SCHEMBL12512403, DTXSID20961947, CHEBI:230617, Jaeschkeanadiol p-hydroxy benzoate, 3-Hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate, BDBM50539730, NSC606959, NSC-606959, DA-73340, HY-125703, CS-0093377, G91055, AJ-738/21233008, Q27452770, (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate, [(3S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate, 110-651-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC2CCCC21)C1CCCCC1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@][C@@H][C@H]C7)OC=O)cccccc6))O))))))))[C@]CC5))O)CC)C))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCC2CCCC21)C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O76074, P03372, Q92731, n.a., O42275, P81908 |
| Iupac Name | [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC=CCC2CCCC21)c1ccccc1 |
| Inchi Key | CYSHNJQMYORNJI-YUVXSKOASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ferutinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cC(=O)OC, cO |
| Compound Name | 4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| 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/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1 |
| Smiles | CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C |
| 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 Blumea Obliqua (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ferula Jaeschkeana (Plant) Rel Props:Reference:ISBN:9788185042145