Apigenin-8-pernyl-4'-glucopyranosyl-7-O-alpha-glucopyranoside
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
- Class: Flavonoid
| Canonical Smiles | [CH2]/C=C(/Cc1c(OC2(O)OC(CO)C(C(C2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC1(O)OC(CO)C(C(C1O)O)O)O)\C |
|---|---|
| InChI | InChI=1S/C32H37O17/c1-3-13(2)8-16-20(47-32(44)30(42)27(40)25(38)22(12-34)49-32)10-18(36)23-17(35)9-19(45-28(16)23)14-4-6-15(7-5-14)46-31(43)29(41)26(39)24(37)21(11-33)48-31/h3-7,9-10,21-22,24-27,29-30,33-34,36-44H,1,8,11-12H2,2H3/b13-3+ |
| InChIKey | BMHCBKYYWSPQIE-QLKAYGNNSA-N |
| Formula | C32H37O17 |
| HBA | 17 |
| HBD | 11 |
| MW | 693.63 |
| Rotatable Bonds | 9 |
| TPSA | 289.66 |
| LogP | -2.51 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 693.2 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Platycladus orientalis | Cupressaceae | Plantae | 58046 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(cc3=O)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 693.63 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 693.63 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 693.63 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 693.63 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 693.63 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 693.63 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 693.63 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 693.63 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 693.63 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.34
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.99
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 110.64
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.75
- Plasma Protein Binding
- 1.42
- 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
- 2.95
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.94
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.03
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.82
- 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
- -196044.8
- Rat (Acute)
- 2.62
- Rat (Chronic Oral)
- 4.4
- Fathead Minnow
- 263.79
- 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
- 14393.87
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1.21
- Log(P)
- -2.01
- Log S
- -4.04
- Log(Vapor Pressure)
- -533.75
- Melting Point
- 207.66
- pKa Acid
- 1.27
- pKa Basic
- 10.84
No predicted protein targets found for this compound.