Blumenol C-glucoside - Compound Card

Blumenol C-glucoside

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Blumenol C-glucoside

Structure
Zoomed Structure
  • 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

  • Kerbab K, Mekhelfi T, et al. (2015). Chemical composition and antioxidant activity of a polar extract of Thymelaea microphylla Coss. Et Dur. Nat Prod Res,2015,29(7),671-5. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(CC1)CCCOC2CCCCO2

Level: 1

Mol. Weight: 372.46 g/mol

Structure

SMILES: O=C1C=CCCC1

Level: 0

Mol. Weight: 372.46 g/mol

Structure

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

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