Select a section from the left sidebar
6-oxo-genipin
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Monoterpene
| Canonical Smiles | COC(=O)C1=COC([C@H]2[C@@H]1C(=O)C=C2CO)O |
|---|---|
| InChI | InChI=1S/C11H12O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,8-9,11-12,15H,3H2,1H3/t8-,9+,11?/m1/s1 |
| InChIKey | XDNAWPARUNLIJR-VFXVZZSQSA-N |
| Formula | C11H12O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 240.21 |
| Rotatable Bonds | 2 |
| TPSA | 93.06 |
| LogP | -0.87 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.45 |
| Exact Mass | 240.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium multiflorum | Rubiaceae | Plantae | 271244 |
Showing of synonyms
6-oxo-genipin
No compound-protein relationship available.
SMILES: O=C1C=CC(C12)COC=C2
Level: 0
Mol. Weight: 240.21 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.0
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.300
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.200
- Plasma Protein Binding
- 22.36
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.110
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.480
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.320
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.360
- Micronucleos
- Toxic
- 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
- 1.190
- Rat (Acute)
- 2.510
- Rat (Chronic Oral)
- 2.530
- Fathead Minnow
- 3.960
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 330.290
- Hydration Free Energy
- -12.310
- Log(D) at pH=7.4
- -0.540
- Log(P)
- -0.83
- Log S
- -1.06
- Log(Vapor Pressure)
- -6.05
- Melting Point
- 155.6
- pKa Acid
- 4.34
- pKa Basic
- 3.37
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8927 |
| Cytidine deaminase | P19079 | CDD_BACSU | Bacillus subtilis | 4 | 0.7417 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7408 |