7-O-beta-D-glucopyranoside - Compound Card

7-O-beta-D-glucopyranoside

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7-O-beta-D-glucopyranoside

Family: Plantae - Leguminosae/Fabaceae
Kingdom: Plantae
Class: Coumarin
- Subclass: Coumarin Glycoside

Canonical Smiles	OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)25(12-34)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(10-22(27)47-20)46-33-31(42)30(41)29(40)26(13-35)49-33/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28+,29+,30-,31+,33+/m0/s1
InChIKey	LAITWLZASKJXLZ-QQBNPUAHSA-N
Formula	C₃₃H₃₆O₁₆
HBA	16
HBD	8
MW	688.64
Rotatable Bonds	12
TPSA	247.43
LogP	0.55
Number Rings	5
Number Aromatic Rings	4
Heavy Atom Count	49
Formal Charge	0
Fraction CSP3	0.36
Exact Mass	688.2
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Adenocarpus mannii	Leguminosae/Fabaceae	Plantae	175396

Showing of synonyms

Ndjateu F, Tsafack R, et al. (2014). Antimicrobial and antioxidant activities of extracts and ten compounds from three Cameroonian medicinal plants: Dissotis perkinsiae (Melastomaceae), Adenocarpus mannii (Fabaceae) and Barteria fistulosa (Passifloraceae). South African Journal of Botany, 2014, 91, 37-42. [View]

Pubchem: 101193641

Zinc: ZINC000238764720

Chebi: 131866

Nmrshiftdb2: 70103502

Metabolights: MTBLC131866

No compound-protein relationship available.

SMILES: c1ccccc1CCOc(cc2)ccc2-c(cc3=O)oc(c34)cc(cc4)OC5CCCCO5

Level: 3

Mol. Weight: 688.64 g/mol

SMILES: c1ccccc1CCOc(cc2)ccc2-c(cc3=O)oc(c34)cccc4

Level: 2

Mol. Weight: 688.64 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 688.64 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 688.64 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 688.64 g/mol

SMILES: c1ccccc1CCOc2ccccc2

Level: 1

Mol. Weight: 688.64 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 688.64 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 688.64 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 688.64 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: -4.37
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 162.57

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.83
Plasma Protein Binding: 71.88
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: 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: 8.83
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 25437.84
Hydration Free Energy: -2.92
Log(D) at pH=7.4: 1.1
Log(P): 0.03
Log S: -5.49
Log(Vapor Pressure): -884.78
Melting Point: 220.3
pKa Acid: 4.43
pKa Basic: 3.59

No predicted protein targets found for this compound.