Select a section from the left sidebar
4beta-hydroxy-6alpha-angeloyloxy-10alpha-angeloyloxydauc-8-ene
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Daucane Sesquiterpenoid Ester
| Canonical Smiles | C/C=C(\C(=O)O[C@H]1CC(=C[C@H]([C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)OC(=O)/C(=C\C)/C)C)/C |
|---|---|
| InChI | InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3/b17-9-,18-10-/t19-,20+,21+,24+,25+/m0/s1 |
| InChIKey | FVVSHRMUDMBKFA-UBQYLBFWSA-N |
| Formula | C25H38O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 418.57 |
| Rotatable Bonds | 5 |
| TPSA | 72.83 |
| LogP | 4.9 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.68 |
| Exact Mass | 418.27 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ferula vesceritensis | Apiaceae | Plantae | 1514058 |
Showing of synonyms
4beta-hydroxy-6alpha-angeloyloxy-10alpha-angeloyloxydauc-8-ene
CHEMBL1836963
6Alpha,10Alpha-Diangeloyl-Jaeschkeanadiol
- Zellagui A, Gherraf N, et al. (2012). Phytochemical investigation and antimicrobial activity of crude extract of the roots of Ferula vesceritensis. Chemistry of Natural Compounds,2012,48(5),891-892. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC=CC2
Level: 0
Mol. Weight: 418.57 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.57
- Plasma Protein Binding
- 82.48
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.45
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.01
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.06
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -18.25
- Rat (Acute)
- 2.82
- Rat (Chronic Oral)
- 1.68
- Fathead Minnow
- 4.02
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 373.7
- Hydration Free Energy
- -3.98
- Log(D) at pH=7.4
- 3.89
- Log(P)
- 5.87
- Log S
- -5.07
- Log(Vapor Pressure)
- -6.56
- Melting Point
- 116.81
- pKa Acid
- 10.2
- pKa Basic
- 4.09