Isorhamnetin 3-O-beta-galactoysyl (1→4)-beta-galactoside - Compound Card

Isorhamnetin 3-O-beta-galactoysyl (1→4)-beta-galactoside

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Isorhamnetin 3-O-beta-galactoysyl (1→4)-beta-galactoside

Structure
Zoomed Structure
  • Family: Myrsinaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(19(35)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18+,20+,21-,22-,23+,25-,27?,28?/m1/s1
InChIKey YFTRUHDULQIREQ-BKAUMLNMSA-N
Formula C28H32O17
HBA 17
HBD 10
MW 640.55
Rotatable Bonds 8
TPSA 278.66
LogP -2.41
Number Rings 5
Number Aromatic Rings 3
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 0.46
Exact Mass 640.16
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Embelia schimperi Myrsinaceae Plantae 2595069

Showing of synonyms

  • Manguro LO, Ugi I, et al. (2004). Further flavonol glycosides of Embelia schimperi leaves.. Bulletin of the Chemical Society of Ethiopia,2004,18(1),51-57. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OC4)CCC4OC5CCCCO5

Level: 3

Mol. Weight: 422.48 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)OC(OC3)CCC3OC4CCCCO4

Level: 2

Mol. Weight: 346.38 g/mol

Structure

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

Level: 2

Mol. Weight: 322.36 g/mol

Structure

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

Level: 1

Mol. Weight: 246.26 g/mol

Structure

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

Level: 1

Mol. Weight: 222.24 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 186.25 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 146.14 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 86.13 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.57
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.36
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
23.95

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.75
Plasma Protein Binding
50.18
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
10.39
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.8
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.84
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.03
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
-39058.66
Rat (Acute)
2.24
Rat (Chronic Oral)
4.56
Fathead Minnow
65.99
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
363.47
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-0.75
Log(P)
-0.79
Log S
-4.65
Log(Vapor Pressure)
-21.92
Melting Point
208.18
pKa Acid
3.11
pKa Basic
6.78
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.9272
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.9272
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8941
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8941
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8897
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8897
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8868
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8868
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.8802
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.8802
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8769
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8769
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8736
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8736
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 3 0.8702
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 3 0.8702
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.8672
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.8672
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8531
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8531
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8522
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8522
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8507
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8507
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 4 0.8447
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 4 0.8447
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8413
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8413
Botulinum neurotoxin type A P0DPI0 BXA1_CLOBO Clostridium botulinum 3 0.8388
Botulinum neurotoxin type A P0DPI0 BXA1_CLOBO Clostridium botulinum 3 0.8388
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8303
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8303
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.8205
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.8205
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8172
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8172
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8167
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8167
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8166
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8166
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.8153
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.8153
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8124
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8124
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8113
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8113
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.8076
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.8076
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8047
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8047
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7972
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7972
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7955
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7955
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7953
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7953
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7946
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7946
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7918
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7918
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7821
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7821
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7789
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7789
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7775
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7775
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7736
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7736
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7736
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7736
Catalase-peroxidase 2 O59651 KATG2_HALMA Haloarcula marismortui 3 0.7663
Catalase-peroxidase 2 O59651 KATG2_HALMA Haloarcula marismortui 3 0.7663
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7646
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7646
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7608
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7608
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7568
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7568
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7562
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7562
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7535
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7535
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7494
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7494
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7461
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7461
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7434
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7434
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7381
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7381
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7364
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7364
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7305
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7305
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7222
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7222
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 5 0.7219
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 5 0.7219
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.7200
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.7200
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7199
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7199
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7194
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7194
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7172
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7172
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7156
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7156
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7140
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7140
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7120
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7120
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7118
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7118
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7109
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7109
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7106
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7106
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7072
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7072
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7068
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7068
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 3 0.7065
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 3 0.7065
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7011
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7011

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