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Isorhamnetin 3-O-4Rham-galactosylrobinobioside

Family: Plantae - Nitrariaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Glycoside

Canonical Smiles	OCC1O[C@@H](O[C@H]2C(C)O[C@H](C([C@H]2O)O)OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)C(C([C@H]2O)O)O)C([C@H]([C@H]1O)O)O
InChI	InChI=1S/C34H42O21/c1-10-29(54-33-26(45)23(42)20(39)17(8-35)52-33)25(44)28(47)32(50-10)49-9-18-21(40)24(43)27(46)34(53-18)55-31-22(41)19-14(38)6-12(36)7-16(19)51-30(31)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-21,23-29,32-40,42-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21-,23-,24?,25+,26?,27?,28?,29-,32+,33-,34-/m0/s1
InChIKey	SBEPSCJFOSFEPL-JVRFTMPWSA-N
Formula	C₃₄H₄₂O₂₁
HBA	21
HBD	12
MW	786.69
Rotatable Bonds	10
TPSA	337.58
LogP	-3.56
Number Rings	6
Number Aromatic Rings	3
Heavy Atom Count	55
Formal Charge	0
Fraction CSP3	0.56
Exact Mass	786.22
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Nitraria retusa	Nitrariaceae	Plantae	43875

Showing of synonyms

Halim AF, Saad HE, et al. (1995). Flavonol glycosides from Nitraria retusa. Phytochemistry,1995,40(1),349-351. [View] [PubMed]

Pubchem: 44259341

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 786.69 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 786.69 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 786.69 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 786.69 g/mol

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

Level: 2

Mol. Weight: 786.69 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 786.69 g/mol

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

Level: 1

Mol. Weight: 786.69 g/mol

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

Level: 1

Mol. Weight: 786.69 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 786.69 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 786.69 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 786.69 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 786.69 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 786.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.61
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 12.91
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 2544.36

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.71
Plasma Protein Binding: 29.14
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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 7.94
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -58.47
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.71
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 7.43
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: -4613177.91
Rat (Acute): 2.35
Rat (Chronic Oral): 4.88
Fathead Minnow: 5831.43
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: 511909.02
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -1.51
Log(P): -1.46
Log S: -4.66
Log(Vapor Pressure): -16811.61
Melting Point: 227.12
pKa Acid: -87.08
pKa Basic: 6.57

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.9055
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.9055
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8860
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8860
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8809
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8809
Botulinum neurotoxin type A	P0DPI0	BXA1_CLOBO	Clostridium botulinum	3	0.8649
Botulinum neurotoxin type A	P0DPI0	BXA1_CLOBO	Clostridium botulinum	3	0.8649
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8368
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8368
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8216
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8216
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8088
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8088
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8065
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8065
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.8043
Purine nucleoside phosphorylase DeoD-type	P0ABP8	DEOD_ECOLI	Escherichia coli	3	0.8043
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8030
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8030
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.7967
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7967
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.7967
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7967
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7955
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7955
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7850
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7850
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7850
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	4	0.7850
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7828
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7828
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7762
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7762
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7744
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7744
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7736
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7736
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7735
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7735
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7681
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7681
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7656
Proto-oncogene tyrosine-protein kinase Src	P00523	SRC_CHICK	Gallus gallus	3	0.7656
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7448
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7448
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7386
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7386
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	4	0.7335
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	4	0.7335
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7319
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7319
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7184
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7184
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7167
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7167
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7128
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7128
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7107
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7107
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7079
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	2	0.7079
Streptogramin A acetyltransferase	P50870	VATD_ENTFC	Enterococcus faecium	3	0.7074
Streptogramin A acetyltransferase	P50870	VATD_ENTFC	Enterococcus faecium	3	0.7074
CREB-binding protein	Q92793	CBP_HUMAN	Homo sapiens	3	0.7008
CREB-binding protein	Q92793	CBP_HUMAN	Homo sapiens	3	0.7008

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