Myricetin-3-galactoside - Compound Card

Myricetin-3-galactoside

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Myricetin-3-galactoside

Structure
Zoomed Structure
  • Family: Anacardiaceae, Sapotaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonoid Glycoside
Canonical Smiles OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21?/m1/s1
InChIKey FOHXFLPXBUAOJM-OPAWWROQSA-N
Formula C21H20O13
HBA 13
HBD 9
MW 480.38
Rotatable Bonds 4
TPSA 230.74
LogP -0.83
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.29
Exact Mass 480.09
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Pistacia khinjuk Anacardiaceae Plantae 434236
2 Argania spinosa Sapotaceae Plantae 2945705

Showing of synonyms

  • Klika KD, Khallouki F, et al. (2015). Carboxy methyl and carboxy analogs argaminolics B and C. Records of Natural Products,2015,9(4),597-602. [View]
  • Kawashty SA, Mosharrafa SAM, et al. (2000). The flavonoids of four Pistacia species in Egypt. Biochemical Systematics and Ecology,2000,28(9),915-917. [View] [PubMed]
Pubchem: 53809877

No compound-protein relationship available.

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: 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)
-6.23
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-6.2
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
2.67

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.71
Plasma Protein Binding
69.36
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
13.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-3.03
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.16
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.04
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
-157.87
Rat (Acute)
2.41
Rat (Chronic Oral)
3.99
Fathead Minnow
3.54
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
689.34
Hydration Free Energy
-4.21
Log(D) at pH=7.4
-0.83
Log(P)
0.18
Log S
-4.15
Log(Vapor Pressure)
-12.31
Melting Point
209.95
pKa Acid
5.35
pKa Basic
9.94
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8857
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8857
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8852
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8852
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8509
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8509
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8421
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8421
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8408
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8408
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.8362
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.8362
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8243
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8243
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.8112
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.8112
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8038
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8038
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7998
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7998
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7958
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7958
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7907
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7907
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7756
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7756
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7742
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7742
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7693
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7693
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7681
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7681
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.7665
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.7665
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7599
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7599
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7575
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7575
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.7574
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.7574
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7305
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7305
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7258
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7258
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.7195
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.7195
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7168
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7168
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7134
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7134
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 4 0.7109
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7109
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7109
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 4 0.7109
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7058
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7058
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7041
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7041
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7032
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7032
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7017
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7017
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7003
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7003

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