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Blumenol C-glucoside
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Glycoside
- Subclass: Fatty Acyl Glycoside
Canonical Smiles | OC[C@@H]1O[C@H](O[C@@H](CC[C@@H]2C(=CC(=O)CC2(C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O |
---|---|
InChI | InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m1/s1 |
InChIKey | NYLNHNDMNOPWAZ-WTTFIZOPSA-N |
Formula | C19H32O7 |
HBA | 7 |
HBD | 4 |
MW | 372.46 |
Rotatable Bonds | 6 |
TPSA | 116.45 |
LogP | 0.53 |
Number Rings | 2 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 26 |
Formal Charge | 0 |
Fraction CSP3 | 0.84 |
Exact Mass | 372.21 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Thymelaea microphylla | Thymelaeaceae | Plantae | 224056 |
Showing of synonyms
Blumenol C-glucoside
135820-80-3
No compound-protein relationship available.
SMILES: O=C1C=CC(CC1)CCCOC2CCCCO2
Level: 1
Mol. Weight: 372.46 g/mol
SMILES: O=C1C=CCCC1
Level: 0
Mol. Weight: 372.46 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 372.46 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.98
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.760
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.73
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- 67.68
- 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
- 2.630
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.330
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.890
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.540
- Micronucleos
- Safe
- 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
- -5.110
- Rat (Acute)
- 2.210
- Rat (Chronic Oral)
- 2.870
- Fathead Minnow
- 3.210
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 437.540
- Hydration Free Energy
- -16.160
- Log(D) at pH=7.4
- 1.200
- Log(P)
- 0.4
- Log S
- -2.15
- Log(Vapor Pressure)
- -10.83
- Melting Point
- 146.37
- pKa Acid
- 7.24
- pKa Basic
- 6.26
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 3 | 0.8896 |
Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.8843 |
Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.8804 |
Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.8557 |
Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8528 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8128 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7824 |
Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7644 |
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7565 |
Ferrichrome outer membrane transporter/phage receptor | P06971 | FHUA_ECOLI | Escherichia coli | 4 | 0.7463 |
Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7136 |
Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7117 |