Apigenin-5-pernyl-7- glucopyranosyl-4'-O-beta-D-glucopyranoside
- Family: Plantae - Cupressaceae
- Kingdom: Plantae
- Class: Flavonoid
| Canonical Smiles | [CH2]/C=C(/Oc1cc(OC2(O)OC(CO)C(C(C2O)O)O)c(c2c1c(=O)cc(o2)c1ccc(cc1)OC1(O)OC(CO)C(C(C1O)O)O)O)\C |
|---|---|
| InChI | InChI=1S/C31H35O18/c1-3-12(2)44-17-9-18(47-31(43)29(41)26(39)23(36)20(11-33)49-31)24(37)27-21(17)15(34)8-16(45-27)13-4-6-14(7-5-13)46-30(42)28(40)25(38)22(35)19(10-32)48-30/h3-9,19-20,22-23,25-26,28-29,32-33,35-43H,1,10-11H2,2H3/b12-3+ |
| InChIKey | CCVOTBIMOJYTBH-KGVSQERTSA-N |
| Formula | C31H35O18 |
| HBA | 18 |
| HBD | 11 |
| MW | 695.6 |
| Rotatable Bonds | 9 |
| TPSA | 298.89 |
| LogP | -2.72 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.42 |
| Exact Mass | 695.18 |
| 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: 695.6 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 695.6 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 695.6 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 695.6 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 695.6 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 695.6 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 695.6 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 695.6 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 695.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.36
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.0
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 112.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.75
- Plasma Protein Binding
- 2.38
- 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
- 3.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.57
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.01
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.92
- 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
- -198858.5
- Rat (Acute)
- 2.55
- Rat (Chronic Oral)
- 4.22
- Fathead Minnow
- 266.9
- 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
- 14166.28
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -1.77
- Log(P)
- -3.09
- Log S
- -4.02
- Log(Vapor Pressure)
- -545.19
- Melting Point
- 215.32
- pKa Acid
- 0.7
- pKa Basic
- 10.26
No predicted protein targets found for this compound.