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13,14,15,16-tetranorclerod-3-ene-12,18-dioic acid
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | OC(=O)C[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C |
|---|---|
| InChI | InChI=1S/C16H24O4/c1-10-7-8-15(2)11(14(19)20)5-4-6-12(15)16(10,3)9-13(17)18/h5,10,12H,4,6-9H2,1-3H3,(H,17,18)(H,19,20)/t10-,12+,15+,16+/m1/s1 |
| InChIKey | HAIVIKUHMDNVLL-LPGAHRBXSA-N |
| Formula | C16H24O4 |
| HBA | 2 |
| HBD | 2 |
| MW | 280.36 |
| Rotatable Bonds | 3 |
| TPSA | 74.6 |
| LogP | 3.32 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 280.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Entada abyssinica | Leguminosae/Fabaceae | Plantae | 204973 |
Showing of synonyms
13,14,15,16-tetranorclerod-3-ene-12,18-dioic acid
- Magnibou L, Leutcha P, et al. (2022). A new phenanthrene derivative from Entada abyssinica with antimicrobial and antioxidant properties. Zeitschrift für Naturforschung B. 2022, 77(1), 1-7. [View]
No compound-protein relationship available.
SMILES: C1=CCCC(C12)CCCC2
Level: 0
Mol. Weight: 280.36 g/mol
Antimicrobial
Antioxidant
Absorption
- Caco-2 (logPapp)
- -5.38
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.02
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.4
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.49
- Plasma Protein Binding
- 77.79
- 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
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- -1.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.26
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.07
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.25
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.73
- Rat (Acute)
- 1.89
- Rat (Chronic Oral)
- 1.76
- Fathead Minnow
- 3.62
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 363.68
- Hydration Free Energy
- -6.87
- Log(D) at pH=7.4
- -1.05
- Log(P)
- 2.8
- Log S
- -3.66
- Log(Vapor Pressure)
- -9.29
- Melting Point
- 185.13
- pKa Acid
- 3.5
- pKa Basic
- 8.6
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8088 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7415 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7210 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7039 |