Rhamnazin 3-O-rutinoside - Compound Card

Rhamnazin 3-O-rutinoside

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Rhamnazin 3-O-rutinoside

Structure
Zoomed Structure
  • Family: Plantae - Arecaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C([C@@H]1O)O)O)O
InChI InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10?,17?,19-,20+,22-,23?,24?,25-,28+,29-/m0/s1
InChIKey JUIYKRQGQJORHH-WQKSTILTSA-N
Formula C29H34O16
HBA 16
HBD 8
MW 638.58
Rotatable Bonds 8
TPSA 247.43
LogP -1.08
Number Rings 5
Number Aromatic Rings 3
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 0.48
Exact Mass 638.18
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Hyphaene thebaica Arecaceae Plantae 115479

Showing of synonyms

  • Eldahshan OA, Ayoub NA, et al. (2008). Potential superoxide anion radical scavenging activity of doum palm (Hyphaene thebaica L.) leaves extract. Records of Natural Products,2008,2(3),83-93. [View]
Pubchem: 162903161

No compound-protein relationship available.

Structure

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

Level: 3

Mol. Weight: 638.58 g/mol

Structure

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

Level: 2

Mol. Weight: 638.58 g/mol

Structure

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

Level: 2

Mol. Weight: 638.58 g/mol

Structure

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

Level: 1

Mol. Weight: 638.58 g/mol

Structure

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

Level: 1

Mol. Weight: 638.58 g/mol

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 638.58 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 638.58 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 638.58 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 638.58 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.49
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.090
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
22.45

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.880
Plasma Protein Binding
54.17
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
8.300
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-2.740
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.940
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.830
Micronucleos
Toxic
NR-AhR
Toxic
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
-39115.730
Rat (Acute)
2.390
Rat (Chronic Oral)
4.000
Fathead Minnow
67.360
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
495.910
Hydration Free Energy
-2.920
Log(D) at pH=7.4
0.350
Log(P)
0.21
Log S
-4.9
Log(Vapor Pressure)
-22.88
Melting Point
199.57
pKa Acid
4.46
pKa Basic
3.88
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9649
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9649
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9404
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9404
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.9251
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.9251
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8944
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8944
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8823
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8823
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8780
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8780
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8627
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8627
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8569
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8569
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.8541
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.8541
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8490
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8490
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8280
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8280
Maltose/maltodextrin-binding periplasmic protein P0AEX9 MALE_ECOLI Escherichia coli 3 0.8252
Maltose/maltodextrin-binding periplasmic protein P0AEX9 MALE_ECOLI Escherichia coli 3 0.8252
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.8120
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.8120
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.8077
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.8077
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8073
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8073
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8061
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8061
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.8006
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.8006
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.7986
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.7986
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7982
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7982
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 4 0.7922
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 4 0.7922
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7857
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7857
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7854
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7854
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7835
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7835
Putative protease I Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron 3 0.7805
Putative protease I Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron 3 0.7805
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7782
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7782
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7749
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7749
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7741
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7741
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7670
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7670
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7657
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7657
Streptogramin A acetyltransferase P50870 VATD_ENTFC Enterococcus faecium 3 0.7656
Streptogramin A acetyltransferase P50870 VATD_ENTFC Enterococcus faecium 3 0.7656
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7646
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7646
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7505
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7505
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7489
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7489
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7462
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7462
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7443
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7443
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7425
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7425
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7411
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7411
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7391
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7391
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7387
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7387
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7385
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7385
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7383
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7383
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7372
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7372
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7364
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7364
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 5 0.7339
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 5 0.7339
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7297
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7297
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7296
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7296
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 3 0.7282
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 3 0.7282
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha P49354 FNTA_HUMAN Homo sapiens 3 0.7276
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha P49354 FNTA_HUMAN Homo sapiens 3 0.7276
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 4 0.7262
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 4 0.7262
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7240
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7240
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7199
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7199
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7181
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7181
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7170
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7170
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7161
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7161
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7155
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7155
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7153
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7153
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7152
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7152
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7129
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7129
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 2 0.7129
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 2 0.7129
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 5 0.7114
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 5 0.7114
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7104
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7104
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7093
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7093
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7044
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7044
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7041
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7041
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7036
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7036
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7035
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7035
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7030
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7030
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7025
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7025
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7025
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7025
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7019
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7019
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.7008
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.7008

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