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Isorhamnetin 3,4'-disulphate

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Sulphate

Canonical Smiles	COc1cc(ccc1OS(=O)(=O)O)c1oc2cc(O)cc(c2c(=O)c1OS(=O)(=O)O)O
InChI	InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)
InChIKey	XHPUGIGTDBEOQX-UHFFFAOYSA-N
Formula	C₁₆H₁₂O₁₃S₂
HBA	11
HBD	4
MW	476.39
Rotatable Bonds	6
TPSA	207.1
LogP	1.24
Number Rings	3
Number Aromatic Rings	3
Heavy Atom Count	31
Formal Charge	0
Fraction CSP3	0.06
Exact Mass	475.97
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Iphiona scabra	Asteraceae	Plantae	211591

Showing of synonyms

Ahmed AA, Mabry TJ (1987). Flavonoids from Iphiona scabra. Phytochemistry,1987,26(5),1517-1518. [View]

Pubchem: 13831735

Cas: 110209-95-5

Zinc: ZINC000013508122

Nmrshiftdb2: 60114386

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 476.39 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 476.39 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 476.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.57
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.770
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -6.46

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.900
Plasma Protein Binding: 65.95
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: 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: 3.550
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: 1.710
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.290
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 7.190
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: -3.530
Rat (Acute): 2.140
Rat (Chronic Oral): 2.140
Fathead Minnow: 4.200
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 621.380
Hydration Free Energy: -2.580
Log(D) at pH=7.4: -1.210
Log(P): -1.72
Log S: -1.19
Log(Vapor Pressure): -14.81
Melting Point: 270.31
pKa Acid: 8.18
pKa Basic: -1.56

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.9447
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.9447
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.9441
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.9441
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	3	0.9245
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	3	0.9245
Formate--tetrahydrofolate ligase	P21164	FTHS_MOOTH	Moorella thermoacetica	3	0.9109
Formate--tetrahydrofolate ligase	P21164	FTHS_MOOTH	Moorella thermoacetica	3	0.9109
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8927
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8927
Polymerase basic protein 2	P31345	PB2_I75A3	Influenza A virus	3	0.8817
Polymerase basic protein 2	P31345	PB2_I75A3	Influenza A virus	3	0.8817
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8670
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8670
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8641
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8641
Peptide deformylase 1B, chloroplastic/mitochondrial	Q9FUZ2	DEF1B_ARATH	Arabidopsis thaliana	3	0.8482
Peptide deformylase 1B, chloroplastic/mitochondrial	Q9FUZ2	DEF1B_ARATH	Arabidopsis thaliana	3	0.8482
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.8444
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.8444
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8260
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8260
DNA gyrase subunit A	P0AES5	GYRA_SHIFL	Shigella flexneri	3	0.8221
DNA gyrase subunit A	P0AES5	GYRA_SHIFL	Shigella flexneri	3	0.8221
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8191
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8191
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.8161
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.8161
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.8068
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.8068
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7988
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7988
Ectonucleoside triphosphate diphosphohydrolase I	Q5ZUA2	Q5ZUA2_LEGPH	Legionella pneumophila subsp. pneumophila	3	0.7915
Ectonucleoside triphosphate diphosphohydrolase I	Q5ZUA2	Q5ZUA2_LEGPH	Legionella pneumophila subsp. pneumophila	3	0.7915
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7826
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7826
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	3	0.7771
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	3	0.7771
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7722
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7722
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7710
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7710
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7705
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7705
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7685
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7685
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	3	0.7643
Angiotensin-converting enzyme 2	Q9BYF1	ACE2_HUMAN	Homo sapiens	3	0.7643
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7631
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7631
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.7610
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.7610
Tryptophan synthase alpha chain	P16608	TRPA_THET2	Thermus thermophilus	3	0.7610
Tryptophan synthase alpha chain	P16608	TRPA_THET2	Thermus thermophilus	3	0.7610
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7569
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7569
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7467
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.7467
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7452
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.7452
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7450
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7450
Beta-1,4-galactosyltransferase 1	P08037	B4GT1_BOVIN	Bos taurus	3	0.7442
Beta-1,4-galactosyltransferase 1	P08037	B4GT1_BOVIN	Bos taurus	3	0.7442
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7394
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7394
RNA-dependent RNA polymerase	Q6A562	Q6A562_9VIRU	Thosea asigna virus	2	0.7371
RNA-dependent RNA polymerase	Q6A562	Q6A562_9VIRU	Thosea asigna virus	2	0.7371
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.7353
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.7353
Aspartate carbamoyltransferase catalytic subunit	P0A786	PYRB_ECOLI	Escherichia coli	3	0.7317
Aspartate carbamoyltransferase catalytic subunit	P0A786	PYRB_ECOLI	Escherichia coli	3	0.7317
Arginine kinase	O15992	KARG_ANTJA	Anthopleura japonica	3	0.7297
Arginine kinase	O15992	KARG_ANTJA	Anthopleura japonica	3	0.7297
Albumin	P02768	ALBU_HUMAN	Homo sapiens	4	0.7271
Albumin	P02768	ALBU_HUMAN	Homo sapiens	4	0.7271
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7229
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7229
ABC-type polar amino acid transport system, ATPase component	Q8RCC2	Q8RCC2_CALS4	Caldanaerobacter subterraneus subsp. tengcongensis	3	0.7172
ABC-type polar amino acid transport system, ATPase component	Q8RCC2	Q8RCC2_CALS4	Caldanaerobacter subterraneus subsp. tengcongensis	3	0.7172
Hygromycin-B 4-O-kinase	P00557	KHYB_ECOLX	Escherichia coli	4	0.7152
Hygromycin-B 4-O-kinase	P00557	KHYB_ECOLX	Escherichia coli	4	0.7152
dTDP-4-dehydro-6-deoxyglucose 3-epimerase	Q5SFD1	CHMJ_STRBI	Streptomyces bikiniensis	3	0.7149
dTDP-4-dehydro-6-deoxyglucose 3-epimerase	Q5SFD1	CHMJ_STRBI	Streptomyces bikiniensis	3	0.7149
Hydroxymethylglutaryl-CoA synthase	Q9FD71	HMGCS_ENTFL	Enterococcus faecalis	2	0.7142
Hydroxymethylglutaryl-CoA synthase	Q9FD71	HMGCS_ENTFL	Enterococcus faecalis	2	0.7142
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	4	0.7130
Pteridine reductase 1	Q01782	PTR1_LEIMA	Leishmania major	4	0.7130
RNA-directed RNA polymerase	P11124	RDRP_BPPH6	Pseudomonas phage phi6	3	0.7109
RNA-directed RNA polymerase	P11124	RDRP_BPPH6	Pseudomonas phage phi6	3	0.7109
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7103
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7103
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7101
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7101
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7077
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7077
[LysW]-aminoadipate kinase	O50147	LYSZ_THET2	Thermus thermophilus	4	0.7061
[LysW]-aminoadipate kinase	O50147	LYSZ_THET2	Thermus thermophilus	4	0.7061
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Q9Y3Z3	SAMH1_HUMAN	Homo sapiens	3	0.7046
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Q9Y3Z3	SAMH1_HUMAN	Homo sapiens	3	0.7046
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7039
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7039
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	5	0.7027
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	5	0.7027
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7020
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7020
Neuropilin-1	O14786	NRP1_HUMAN	Homo sapiens	3	0.7018
Neuropilin-1	O14786	NRP1_HUMAN	Homo sapiens	3	0.7018
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.7014
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.7014
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7005
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7005

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