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Quafrinoic acid
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | C[C@@H]1CC[C@]2(C([C@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C(=O)O)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C(=O)O |
|---|---|
| InChI | InChI=1S/C30H44O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-21,23H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20?,21?,23?,27+,28-,29+,30-/m1/s1 |
| InChIKey | FMSFBVNDANCOGZ-BMXIDAFOSA-N |
| Formula | C30H44O5 |
| HBA | 3 |
| HBD | 2 |
| MW | 484.68 |
| Rotatable Bonds | 2 |
| TPSA | 91.67 |
| LogP | 6.36 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 484.32 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Nauclea latifolia | Rubiaceae | Plantae | 43573 |
Showing of synonyms
Quafrinoic acid
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(=O)CC5
Level: 0
Mol. Weight: 484.68 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.45
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.16
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.58
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.35
- Plasma Protein Binding
- 85.02
- 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
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- -0.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.12
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.71
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 1.89
- 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
- -228.28
- Rat (Acute)
- 2.2
- Rat (Chronic Oral)
- 2.35
- Fathead Minnow
- 4.07
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 495.54
- Hydration Free Energy
- -2.29
- Log(D) at pH=7.4
- 2.1
- Log(P)
- 5.47
- Log S
- -5.45
- Log(Vapor Pressure)
- -11.0
- Melting Point
- 291.46
- pKa Acid
- 4.56
- pKa Basic
- 8.88
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7853 |
| Ferrichrome outer membrane transporter/phage receptor | P06971 | FHUA_ECOLI | Escherichia coli | 3 | 0.7594 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7471 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 3 | 0.7235 |
| Abscisic acid receptor PYL3 | Q9SSM7 | PYL3_ARATH | Arabidopsis thaliana | 3 | 0.7137 |