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Scopoletin 7-O-beta-D-sophoroside

Family: Plantae - Adoxaceae
Kingdom: Plantae
Class: Coumarin
- Subclass: Coumarin Diglucoside

Canonical Smiles	OCC1OC(Oc2cc3oc(=O)ccc3cc2OC)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
InChI	InChI=1S/C22H28O14/c1-31-10-4-8-2-3-14(25)32-9(8)5-11(10)33-22-20(18(29)16(27)13(7-24)35-22)36-21-19(30)17(28)15(26)12(6-23)34-21/h2-5,12-13,15-24,26-30H,6-7H2,1H3
InChIKey	QJGJAMWLRCWSIH-UHFFFAOYSA-N
Formula	C₂₂H₂₈O₁₄
HBA	14
HBD	7
MW	516.45
Rotatable Bonds	7
TPSA	217.97
LogP	-3.2
Number Rings	4
Number Aromatic Rings	2
Heavy Atom Count	36
Formal Charge	0
Fraction CSP3	0.59
Exact Mass	516.15
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Viburnum tinus	Adoxaceae	Plantae	237959

Showing of synonyms

Mohamed MA, Marzouk MSA, et al. (2005). Phytochemical constituents and hepatoprotective activity of Viburnum tinus. Phytochemistry,2005,66,2780-2786. [View] [PubMed]

Pubchem: 73797138

No compound-protein relationship available.

SMILES: c1cc(=O)oc(c12)cc(cc2)OC(OCCC3)C3OC4CCCCO4

Level: 2

Mol. Weight: 516.45 g/mol

SMILES: c1cc(=O)oc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 516.45 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 516.45 g/mol

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

Level: 0

Mol. Weight: 516.45 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 516.45 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.3
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.19
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 0.29

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.93
Plasma Protein Binding: -3.82
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: 5.08
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -1.73
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.04
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.1
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: -519.43
Rat (Acute): 2.37
Rat (Chronic Oral): 3.84
Fathead Minnow: 3.48
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: 590.18
Hydration Free Energy: -3.04
Log(D) at pH=7.4: -0.76
Log(P): -2.36
Log S: -1.95
Log(Vapor Pressure): -14.32
Melting Point: 174.8
pKa Acid: 3.59
pKa Basic: 4.94

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	3	0.8574
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	3	0.8574
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8556
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8556
Metapyrocatechase	Q7WYF5	Q7WYF5_9PSED	Pseudomonas alkylphenolica	3	0.8127
Metapyrocatechase	Q7WYF5	Q7WYF5_9PSED	Pseudomonas alkylphenolica	3	0.8127
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7915
Acetylcholinesterase	P21836	ACES_MOUSE	Mus musculus	2	0.7915
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7869
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7869
Isoleucine--tRNA ligase	P56690	SYI_THET8	Thermus thermophilus	3	0.7807
Isoleucine--tRNA ligase	P56690	SYI_THET8	Thermus thermophilus	3	0.7807
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	4	0.7617
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	4	0.7617
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7590
Polyribonucleotide nucleotidyltransferase	A7ZS61	PNP_ECO24	Escherichia coli O139:H28	3	0.7590
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7585
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase	Q9TQS6	DHDH_MACFA	Macaca fascicularis	3	0.7585
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	PK3CG_HUMAN	Homo sapiens	3	0.7429
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	PK3CG_HUMAN	Homo sapiens	3	0.7429
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7379
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7379
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7366
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7366
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.7362
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.7362
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7252
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7252
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7231
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7231
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7120
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7120
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	4	0.7113
Gag-Pol polyprotein	P05896	POL_SIVM1	Simian immunodeficiency virus	4	0.7113
Small heat shock protein StHsp14.0	Q970D9	Q970D9_SULTO	Sulfurisphaera tokodaii	3	0.7104
Small heat shock protein StHsp14.0	Q970D9	Q970D9_SULTO	Sulfurisphaera tokodaii	3	0.7104

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