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3-methyl-2-butenoic acid-2,6,6,9-tetramethyl-11-oxotricyclo-[5.4.0.0(2,8)]-undec-9-ene-3,5-diyl ester
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | C12C3(C(CC(C(C1C3C(=CC2=O)C)(C)C)OC(=O)C=C(C)C)OC(=O)C=C(C)C)C |
|---|---|
| InChI | InChI=1S/C25H34O5/c1-13(2)9-19(27)29-17-12-18(30-20(28)10-14(3)4)25(8)21-15(5)11-16(26)22(25)23(21)24(17,6)7/h9-11,17-18,21-23H,12H2,1-8H3 |
| InChIKey | ZDKCXNNOQGBPAU-UHFFFAOYSA-N |
| Formula | C25H34O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 414.54 |
| Rotatable Bonds | 4 |
| TPSA | 69.67 |
| LogP | 4.57 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.64 |
| Exact Mass | 414.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
3-methyl-2-butenoic acid-2,6,6,9-tetramethyl-11-oxotricyclo-[5.4.0.0(2,8)]-undec-9-ene-3,5-diyl ester
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
Pubchem:
14395223
No compound-protein relationship available.
SMILES: O=C1C=CC(C2C13)C3CCCC2
Level: 0
Mol. Weight: 414.54 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.4
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.61
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.86
- Plasma Protein Binding
- 34.67
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-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
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.79
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.31
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.26
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.67
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -6.27
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 2.0
- Fathead Minnow
- 4.96
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 397.47
- Hydration Free Energy
- -4.55
- Log(D) at pH=7.4
- 4.03
- Log(P)
- 4.91
- Log S
- -5.35
- Log(Vapor Pressure)
- -6.33
- Melting Point
- 146.3
- pKa Acid
- 8.56
- pKa Basic
- 4.34