Hydroxy benzyl hexoside - Compound Card

Hydroxy benzyl hexoside

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Hydroxy benzyl hexoside

Structure
Zoomed Structure
  • Family: Asteraceae-Compositae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Monoaromatic Glycoside
Canonical Smiles OCC1OC(OCc2ccc(cc2)O)C(C(C1O)O)O
InChI InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2
InChIKey WGBHVCJJFIVFAL-UHFFFAOYSA-N
Formula C13H18O7
HBA 7
HBD 5
MW 286.28
Rotatable Bonds 4
TPSA 119.61
LogP -1.29
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.54
Exact Mass 286.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Erigeron floribundus Asteraceae-Compositae Plantae 91244

Showing of synonyms

  • Berto C, Maggi F, et al. (2014). Phenolic constituents of Erigeron floribundus (Asteraceae), a Cameroonian medicinal plant.. Natural Product Communications, 2014, 9(12), 1691-1964. [View] [PubMed]
Pubchem: 75311275

No compound-protein relationship available.

Structure

SMILES: c1ccccc1COC2CCCCO2

Level: 1

Mol. Weight: 192.26 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)
-5.42
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.24
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.63
Plasma Protein Binding
-5.94
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
7.83
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.09
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.0
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.81
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
1.87
Rat (Acute)
1.78
Rat (Chronic Oral)
3.33
Fathead Minnow
3.67
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
403.45
Hydration Free Energy
-19.14
Log(D) at pH=7.4
-0.61
Log(P)
-1.2
Log S
-1.09
Log(Vapor Pressure)
-9.72
Melting Point
168.29
pKa Acid
7.38
pKa Basic
4.0
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.9561
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.9200
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.9180
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.9168
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.9103
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.9059
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8953
Dihydrofolate reductase P00378 DYR_CHICK Gallus gallus 3 0.8854
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8806
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.8773
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8697
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 5 0.8683
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 4 0.8683
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8627
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8575
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8543
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8433
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8376
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8373
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.8349
Leucine--tRNA ligase P07813 SYL_ECOLI Escherichia coli 4 0.8321
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.8301
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8169
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8105
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.8105
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8098
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.8080
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8079
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8077
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8048
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.8037
Putative adenosine kinase G4V7G8 G4V7G8_SCHMA Schistosoma mansoni 5 0.8014
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8001
Seed lectin subunit I P05045 LEC1_VIGUC Vigna unguiculata subsp. cylindrica 3 0.7960
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7938
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.7926
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7921
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7918
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 3 0.7879
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7813
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7802
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7751
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7729
tRNA(Phe) (4-demethylwyosine(37)-C(7)) aminocarboxypropyltransferase O58523 TYW2_PYRHO Pyrococcus horikoshii 3 0.7728
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7693
CCR4-NOT transcription complex subunit 6-like Q96LI5 CNO6L_HUMAN Homo sapiens 4 0.7665
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7661
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.7623
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7620
Coniferyl alcohol 9-O-methyltransferase A6XNE6 A6XNE6_9ROSI Linum nodiflorum 3 0.7609
Ephrin type-A receptor 2 P29317 EPHA2_HUMAN Homo sapiens 3 0.7606
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7591
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7582
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7579
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7571
Purine nucleoside phosphorylase Q8I3X4 Q8I3X4_PLAF7 Plasmodium falciparum 3 0.7563
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7551
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.7550
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7546
Beta-galactoside-specific lectin 1 P81446 ML1_VISAL Viscum album 3 0.7534
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7515
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7505
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7473
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7472
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7461
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7458
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7439
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7409
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7403
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 3 0.7365
Proto-oncogene tyrosine-protein kinase receptor Ret P07949 RET_HUMAN Homo sapiens 3 0.7364
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7364
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7363
3-hydroxyanthranilate 3,4-dioxygenase Q1LCS4 3HAO_CUPMC Cupriavidus metallidurans 2 0.7361
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7360
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.7357
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7352
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7350
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7338
Virulence sensor histidine kinase PhoQ P0DM80 PHOQ_SALTY Salmonella typhimurium 3 0.7337
Myosin heavy chain, striated muscle P24733 MYS_ARGIR Argopecten irradians 3 0.7332
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7324
23S rRNA (guanine(745)-N(1))-methyltransferase P36999 RLMA_ECOLI Escherichia coli 3 0.7318
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7309
16S rRNA (guanine(1405)-N(7))-methyltransferase Q763K9 Q763K9_ECOLX Escherichia coli 3 0.7307
Capsid protein VP1 O56137 O56137_9VIRU Adeno-associated virus - 6 3 0.7289
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7275
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7272
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7269
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7255
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7253
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7220
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7218
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7212
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 4 0.7212
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7210
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7209
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7207
Putative adenosine kinase G4V7G8 G4V7G8_SCHMA Schistosoma mansoni 5 0.7195
Adenosine kinase Q9TVW2 ADK_TOXGO Toxoplasma gondii 4 0.7194
Nicotinamide phosphoribosyltransferase P43490 NAMPT_HUMAN Homo sapiens 3 0.7187
Isoleucine--tRNA ligase P56690 SYI_THET8 Thermus thermophilus 3 0.7184
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7182
Isoleucine--tRNA ligase P56690 SYI_THET8 Thermus thermophilus 3 0.7174
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7139
Glutamate--cysteine ligase P32477 GSH1_YEAST Saccharomyces cerevisiae 3 0.7120
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7109
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 2 0.7097
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.7093
L-lactate dehydrogenase Q5SJA1 LDH_THET8 Thermus thermophilus 3 0.7084
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7080
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 2 0.7077
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 2 0.7076
Holliday junction branch migration complex subunit RuvB Q9PMT7 RUVB_CAMJE Campylobacter jejuni subsp. jejuni serotype O:2 2 0.7059
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7058
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7056
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7048
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7043
Nucleoside 2-deoxyribosyltransferase Q8RLY5 Q8RLY5_LACHE Lactobacillus helveticus 3 0.7040
Methylmalonyl-CoA decarboxylase P52045 SCPB_ECOLI Escherichia coli 3 0.7039
Fructose-1,6-bisphosphatase 1 P09467 F16P1_HUMAN Homo sapiens 2 0.7025
YbaK/aminoacyl-tRNA synthetase-associated domain-containing protein Q5SHN1 Q5SHN1_THET8 Thermus thermophilus 3 0.7024
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7023
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 3 0.7002

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