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Rhynchoviscin
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Isoflavone
| Canonical Smiles | Oc1ccc(cc1)C12Oc3cc4OC(C(c4c(c3C(=O)C2(O)c2c(O1)cc(cc2O)O)O)(C)C)C |
|---|---|
| InChI | InChI=1S/C26H22O9/c1-11-24(2,3)21-17(33-11)10-16-19(22(21)30)23(31)25(32)20-15(29)8-14(28)9-18(20)35-26(25,34-16)12-4-6-13(27)7-5-12/h4-11,27-30,32H,1-3H3 |
| InChIKey | DFRNYMXUQZXYNL-UHFFFAOYSA-N |
| Formula | C26H22O9 |
| HBA | 9 |
| HBD | 5 |
| MW | 478.45 |
| Rotatable Bonds | 1 |
| TPSA | 145.91 |
| LogP | 3.28 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.27 |
| Exact Mass | 478.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Rhynchosia viscosa | Leguminosae/Fabaceae | Plantae | 1908410 |
Showing of synonyms
Rhynchoviscin
- Bohni N, Cordero-Maldonado ML, et al. (2013). Integration of Microfractionation, NMR and Zebrafish Screening for the In Vivo Bioassay-Guided Isolation and Quantitative Bioactivity Analysis of Natural Products. PloS one, 2013, 8(5), e64006. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C23C(c4c(O2)cccc4)C(=O)c5c(O3)cc6c(c5)CCO6
Level: 1
Mol. Weight: 478.45 g/mol
SMILES: c1cccc(c12)OC3C2C(=O)c4c(O3)cc5c(c4)CCO5
Level: 0
Mol. Weight: 478.45 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 478.45 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.22
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.050
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.110
- Plasma Protein Binding
- 60.63
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- 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
- 10.940
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.110
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.690
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.080
- Micronucleos
- Toxic
- 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
- Toxic
- T. Pyriformis
- -409.000
- Rat (Acute)
- 2.480
- Rat (Chronic Oral)
- 3.670
- Fathead Minnow
- 5.830
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 534.360
- Hydration Free Energy
- -3.330
- Log(D) at pH=7.4
- 3.540
- Log(P)
- 3.49
- Log S
- -5.52
- Log(Vapor Pressure)
- -8.46
- Melting Point
- 264.6
- pKa Acid
- 9.65
- pKa Basic
- 3.42
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8849 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.8136 |
| Streptogramin A acetyltransferase | P50870 | VATD_ENTFC | Enterococcus faecium | 3 | 0.7903 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7849 |
| Lethal(3)malignant brain tumor-like protein 1 | Q9Y468 | LMBL1_HUMAN | Homo sapiens | 3 | 0.7613 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7595 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7382 |
| Gag-Pol polyprotein | P03369 | POL_HV1A2 | Human immunodeficiency virus type 1 group M subtype B | 4 | 0.7150 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 5 | 0.7051 |