Luteolin 7-O-methylether 3'-O-beta-D-glucoside - Compound Card

Luteolin 7-O-methylether 3'-O-beta-D-glucoside

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Luteolin 7-O-methylether 3'-O-beta-D-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Avicenniaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles CCC(C(CC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2C[C@@H]([C@@H]2[C@]1(C)C[C@H](OS(=O)(=O)O[Na])[C@H](C2)OS(=O)(=O)O[Na])OS(=O)(=O)O[Na])C)C)(C)C
InChI InChI=1S/C30H54O12S3.3Na/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6;;;/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/t18-,19?,20?,21-,22?,23?,24-,25+,26+,27+,29-,30-;;;/m1.../s1
InChIKey YMPFBLQGUNEWQH-OGHPBDLJSA-K
Formula C30H51Na3O12S3
HBA 12
HBD 0
MW 768.9
Rotatable Bonds 15
TPSA 157.8
LogP 4.54
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 48
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 768.22
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Avicennia marina Avicenniaceae Plantae 82927

Showing of synonyms

  • Sharaf M, El-Ansari MA and Saleh NAM. (2000). New flavonoids from Avicennia marina. Fitoterapia,2000,71(3),274-277. [View] [PubMed]
Pubchem: 23427710

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCCC4

Level: 0

Mol. Weight: 768.9 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.94
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.87
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
29.33

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.07
Plasma Protein Binding
54.14
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
0.31
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.7
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
11.52
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
-59991.14
Rat (Acute)
2.66
Rat (Chronic Oral)
0.39
Fathead Minnow
97.96
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
2354.3
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.79
Log(P)
7.69
Log S
-6.14
Log(Vapor Pressure)
-125.56
Melting Point
175.8
pKa Acid
3.03
pKa Basic
5.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7826
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7826
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7466
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7466
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7404
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7404
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7151
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7151

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