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Quercetin 3-glucosyl (1'''→4'')rhamnoside-7-rhamnosyl (1'''→6'''') glucoside

Family: Plantae - Myrsinaceae
Kingdom: Plantae
Class: Flavonoid

Canonical Smiles	OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2O[C@H](OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	InChI=1S/C38H48O26/c1-9-19(44)22(47)26(51)34(56-9)61-32-17(8-40)60-35(30(55)25(32)50)57-11-5-14(43)18-15(6-11)58-31(10-2-3-12(41)13(42)4-10)33(21(18)46)62-37-28(53)24(49)29(54)38(64-37)63-36-27(52)23(48)20(45)16(7-39)59-36/h2-6,9,16-17,19-20,22-30,32,34-45,47-55H,7-8H2,1H3/t9-,16-,17-,19-,20-,22+,23+,24-,25-,26+,27-,28+,29+,30-,32-,34?,35?,36?,37?,38+/m1/s1
InChIKey	QXWJVKUUWDICGI-FJCQMACBSA-N
Formula	C₃₈H₄₈O₂₆
HBA	26
HBD	16
MW	920.78
Rotatable Bonds	11
TPSA	427.73
LogP	-6.43
Number Rings	7
Number Aromatic Rings	3
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.61
Exact Mass	920.24
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Myrsine africana	Myrsinaceae	Plantae	59982

Showing of synonyms

Manguro LO, Midiwo JO, et al. (1996). A new flavonol Tetraglycoside from Myrsine africana leaves.. Natural Product Letters,1996,9(2),121-126. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)Oc(cc3)cc(c34)oc(-c5ccccc5)c(c4=O)OC6CCCC(O6)OC7CCCCO7

Level: 5

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)Oc(cc3)cc(c34)occ(c4=O)OC5CCCC(O5)OC6CCCCO6

Level: 4

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCC(O5)OC6CCCCO6

Level: 4

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cc(cc4)OC(OC5)CCC5OC6CCCCO6

Level: 4

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCC(O4)OC5CCCCO5

Level: 3

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1Oc(c2=O)coc(c23)cc(cc3)OC(OC4)CCC4OC5CCCCO5

Level: 3

Mol. Weight: 920.78 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC(OC4)CCC4OC5CCCCO5

Level: 3

Mol. Weight: 920.78 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCC(O4)OC5CCCCO5

Level: 3

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 920.78 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC3CCCC(O3)OC4CCCCO4

Level: 2

Mol. Weight: 920.78 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC(OC3)CCC3OC4CCCCO4

Level: 2

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4

Level: 2

Mol. Weight: 920.78 g/mol

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

Level: 2

Mol. Weight: 920.78 g/mol

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 920.78 g/mol

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 920.78 g/mol

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

Level: 1

Mol. Weight: 920.78 g/mol

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

Level: 1

Mol. Weight: 920.78 g/mol

SMILES: O1CCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 920.78 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 920.78 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 920.78 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 920.78 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 920.78 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.46
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1458.83
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 191572.56

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.51
Plasma Protein Binding: 26.17
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: 4.72
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4443.89
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.96
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.24
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: -347687012.12
Rat (Acute): 2.52
Rat (Chronic Oral): 5.49
Fathead Minnow: 438890.9
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: 39097272.73
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -12.36
Log(P): -3.28
Log S: -4.53
Log(Vapor Pressure): -1287351.15
Melting Point: 236.27
pKa Acid: -9317.04
pKa Basic: -49.9

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.7662
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.7662
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7639
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7639
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7576
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7576
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7456
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7456
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7357
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7357
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7339
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7339
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7121
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7121

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