Myricetin 3-O-xylosyl-(1''' 2'')-glucoside - Compound Card

Myricetin 3-O-xylosyl-(1''' 2'')-glucoside

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Myricetin 3-O-xylosyl-(1''' 2'')-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Myrtaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol 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[C@H]1O[C@H]([C@H]([C@@H]1O)O)CO
InChI InChI=1S/C26H28O17/c27-5-13-17(34)20(37)24(43-25-21(38)18(35)14(6-28)40-25)26(41-13)42-23-19(36)15-9(30)3-8(29)4-12(15)39-22(23)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-21,24-35,37-38H,5-6H2/t13-,14+,17-,18-,20+,21+,24-,25-,26?/m1/s1
InChIKey DKEIMQZQSBDMFK-QSVDHNIASA-N
Formula C26H28O17
HBA 17
HBD 11
MW 612.49
Rotatable Bonds 7
TPSA 289.66
LogP -2.37
Number Rings 5
Number Aromatic Rings 3
Heavy Atom Count 43
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 612.13
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Melaleuca ericifolia Myrtaceae Plantae 73757

Showing of synonyms

  • Hussein S.A, Hashim A.N, et al. (2007). Ericifolin: An eugenol 5-O-galloylglucoside and other phenolics from Melaleuca ericifolia. Phytochemistry,2007, 68(10), 1464-70. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 612.49 g/mol

Structure

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 612.49 g/mol

Structure

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

Level: 2

Mol. Weight: 612.49 g/mol

Structure

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

Level: 1

Mol. Weight: 612.49 g/mol

Structure

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

Level: 1

Mol. Weight: 612.49 g/mol

Structure

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 612.49 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 612.49 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 612.49 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 612.49 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 612.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.4
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.7
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
11.71

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.64
Plasma Protein Binding
52.19
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
12.76
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.58
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.98
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.95
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
-15390.44
Rat (Acute)
2.28
Rat (Chronic Oral)
4.08
Fathead Minnow
33.69
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
509.24
Hydration Free Energy
-2.95
Log(D) at pH=7.4
-1.25
Log(P)
-0.7
Log S
-4.65
Log(Vapor Pressure)
-15.59
Melting Point
198.39
pKa Acid
4.13
pKa Basic
9.32
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 0.8819
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8793
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8761
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8700
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8650
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8301
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.8242
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8066
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7970
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7898
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.7898
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7779
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7722
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7706
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7701
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7609
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7585
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7449
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.7353
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7269
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7239
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7223
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7173
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7170
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7103
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7052
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7051
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7044
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7017
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7001

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