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Cordiridoid A
- Family: Plantae - Boraginaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Bisiridoid
| Canonical Smiles | C12C(C(OC=C1C(=O)OC)OC1C3C(C(=CO1)C(=O)OC)C(CC3(OC)C)O)C(CC2O)(C)O |
|---|---|
| InChI | InChI=1S/C23H32O11/c1-22(28)6-12(24)14-10(18(26)29-3)8-32-20(16(14)22)34-21-17-15(11(9-33-21)19(27)30-4)13(25)7-23(17,2)31-5/h8-9,12-17,20-21,24-25,28H,6-7H2,1-5H3 |
| InChIKey | XBLQPULRMZOPPG-UHFFFAOYSA-N |
| Formula | C23H32O11 |
| HBA | 11 |
| HBD | 3 |
| MW | 484.5 |
| Rotatable Bonds | 5 |
| TPSA | 150.21 |
| LogP | -0.02 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 484.19 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cordia myxa | Boraginaceae | Plantae | 181185 |
Showing of synonyms
Cordiridoid A
- Dabole B, Matcheme M, et al. (2021). Antibacterial Effects of Chemical Constituents Isolated from the Roots of Cordia myxa (Boraginaceae) on Salmonella typhi (Enterobacteriaceae). Am. J. Chem. Biochem. Eng. 2021, 5(1), 1-7. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)C(OC=C2)OC(OC=C3)C(C34)CCC4
Level: 1
Mol. Weight: 484.5 g/mol
SMILES: C1CCC(C12)COC=C2
Level: 0
Mol. Weight: 484.5 g/mol
Antibacterial
Absorption
- Caco-2 (logPapp)
- -5.23
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.79
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.39
- Plasma Protein Binding
- -1.94
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 7.13
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.31
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.41
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.63
- 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
- -176.51
- Rat (Acute)
- 3.76
- Rat (Chronic Oral)
- 2.75
- Fathead Minnow
- 4.07
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 425.2
- Hydration Free Energy
- -2.84
- Log(D) at pH=7.4
- 1.67
- Log(P)
- 0.45
- Log S
- -2.0
- Log(Vapor Pressure)
- -8.04
- Melting Point
- 163.37
- pKa Acid
- 6.74
- pKa Basic
- 0.99
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7751 |