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Apigenin-8-gernayl-4'-O-alpha-glucopyranoside
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
- Class: Flavonoid
| Canonical Smiles | [CH2]/C=C(/CC/C=C(/Cc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC1(O)OC(CO)C(C(C1O)O)O)O)\C)\C |
|---|---|
| InChI | InChI=1S/C31H35O11/c1-4-16(2)6-5-7-17(3)12-20-21(33)13-22(34)26-23(35)14-24(40-29(20)26)18-8-10-19(11-9-18)41-31(39)30(38)28(37)27(36)25(15-32)42-31/h4,7-11,13-14,25,27-28,30,32-34,36-39H,1,5-6,12,15H2,2-3H3/b16-4+,17-7+ |
| InChIKey | XOTBLXGKJBVGTN-AKYKWXPASA-N |
| Formula | C31H35O11 |
| HBA | 11 |
| HBD | 7 |
| MW | 583.61 |
| Rotatable Bonds | 9 |
| TPSA | 190.28 |
| LogP | 2.42 |
| Number Rings | 4 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.35 |
| Exact Mass | 583.22 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Platycladus orientalis | Cupressaceae | Plantae | 58046 |
Showing of synonyms
Apigenin-8-gernayl-4'-O-alpha-glucopyranoside
No compound-protein relationship available.
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 583.61 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 583.61 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 583.61 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 583.61 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 583.61 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 583.61 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.16
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4.23
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.97
- Plasma Protein Binding
- 47.07
- 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
- Inhibitor
- CYP 2C9 Substrate
- 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
- 4.38
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.59
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.7
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.12
- 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
- Safe
- T. Pyriformis
- -6965.48
- Rat (Acute)
- 2.65
- Rat (Chronic Oral)
- 3.78
- Fathead Minnow
- 19.44
- 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
- 468.39
- Hydration Free Energy
- -3.09
- Log(D) at pH=7.4
- 1.71
- Log(P)
- 2.36
- Log S
- -4.88
- Log(Vapor Pressure)
- -10.42
- Melting Point
- 177.36
- pKa Acid
- 5.35
- pKa Basic
- 8.95
No predicted protein targets found for this compound.