Myricetin 3-O-beta-glucoside - Compound Card

Myricetin 3-O-beta-glucoside

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Myricetin 3-O-beta-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Myrsinaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O)c1cc(O)c(c(c1)O)O
InChI InChI=1S/C33H40O21/c1-8-18(38)23(43)26(46)31(49-8)48-7-16-21(41)25(45)30(54-32-27(47)24(44)19(39)9(2)50-32)33(52-16)53-29-22(42)17-12(35)5-11(34)6-15(17)51-28(29)10-3-13(36)20(40)14(37)4-10/h3-6,8-9,16,18-19,21,23-27,30-41,43-47H,7H2,1-2H3/t8?,9?,16?,18-,19-,21+,23?,24?,25-,26-,27-,30?,31+,32-,33-/m0/s1
InChIKey DORABKJYWOFZGC-IFAFYZTCSA-N
Formula C33H40O21
HBA 21
HBD 13
MW 772.66
Rotatable Bonds 8
TPSA 348.58
LogP -3.13
Number Rings 6
Number Aromatic Rings 3
Heavy Atom Count 54
Formal Charge 0
Fraction CSP3 0.55
Exact Mass 772.21
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]
Pubchem: 44259462

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 772.66 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 772.66 g/mol

Structure

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

Level: 3

Mol. Weight: 772.66 g/mol

Structure

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5

Level: 3

Mol. Weight: 772.66 g/mol

Structure

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

Level: 2

Mol. Weight: 772.66 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4

Level: 2

Mol. Weight: 772.66 g/mol

Structure

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

Level: 2

Mol. Weight: 772.66 g/mol

Structure

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 772.66 g/mol

Structure

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

Level: 1

Mol. Weight: 772.66 g/mol

Structure

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

Level: 1

Mol. Weight: 772.66 g/mol

Structure

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 772.66 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 772.66 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 772.66 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 772.66 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 772.66 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
3.31
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1296.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.57
Plasma Protein Binding
26.31
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
11.15
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-29.7
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.73
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.76
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
-2348625.31
Rat (Acute)
2.15
Rat (Chronic Oral)
4.91
Fathead Minnow
2973.14
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
256537.67
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-2.52
Log(P)
-0.97
Log S
-4.93
Log(Vapor Pressure)
-8432.45
Melting Point
221.64
pKa Acid
-27.96
pKa Basic
8.89
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8951
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8951
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8686
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8686
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8329
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8329
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8305
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8305
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.8280
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.8280
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8261
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8261
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8017
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8017
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.7919
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.7919
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7839
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7839
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.7801
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.7801
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.7783
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.7783
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7713
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7713
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7664
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7664
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7647
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7647
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7401
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7401
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7395
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7395
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7337
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7337
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7241
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7241
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7129
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7129
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7075
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7075
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7021
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7021

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