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Icariside B2
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Ionone
- Subclass: Alpha Ionone
Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)[C@]3([C@](C2)(C)O3)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O |
---|---|
InChI | InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1 |
InChIKey | RZPOXAOUEYNXNO-VLSJDARNSA-N |
Formula | C19H30O8 |
HBA | 8 |
HBD | 4 |
MW | 386.44 |
Rotatable Bonds | 5 |
TPSA | 128.98 |
LogP | -0.34 |
Number Rings | 3 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 27 |
Formal Charge | 0 |
Fraction CSP3 | 0.84 |
Exact Mass | 386.19 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Joannesia princeps | Euphorbiaceae | Plantae | 179690 |
Showing of synonyms
Icariside B2
CHEMBL2392399
- Camero C, Temraz A, et al. (2017). Phytochemical study of Joannesia princeps Vell. (Euphorbiaceae) leaves.. Biochemical Systematics and Ecology, 2017, 70, 69-72. [View]
CPRiL:
414307
SMILES: C12C(O2)CCC(C1)OC3CCCCO3
Level: 1
Mol. Weight: 386.44 g/mol
SMILES: C12C(O2)CCCC1
Level: 0
Mol. Weight: 386.44 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 386.44 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.29
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.810
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.500
- Plasma Protein Binding
- 44.77
- 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
- 8.210
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.560
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.780
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.610
- 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
- -7.190
- Rat (Acute)
- 2.910
- Rat (Chronic Oral)
- 2.760
- Fathead Minnow
- 3.820
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 436.630
- Hydration Free Energy
- -12.760
- Log(D) at pH=7.4
- -0.220
- Log(P)
- -0.66
- Log S
- -2.1
- Log(Vapor Pressure)
- -10.96
- Melting Point
- 139.32
- pKa Acid
- 6.59
- pKa Basic
- 4.77
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 | 0.8757 |
beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7729 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7563 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7242 |