Byzantionoside B 6'-O-sulfate - Compound Card

Byzantionoside B 6'-O-sulfate

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Byzantionoside B 6'-O-sulfate

Structure
Zoomed Structure
  • Family: Plantae - Acanthaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpenoid Glycoside
Canonical Smiles C[C@@H](OC1OC(COS(=O)(=O)O)C(C(C1O)O)O)CC[C@H]1C(=CC(=O)CC1(C)C)C
InChI InChI=1S/C19H32O10S/c1-10-7-12(20)8-19(3,4)13(10)6-5-11(2)28-18-17(23)16(22)15(21)14(29-18)9-27-30(24,25)26/h7,11,13-18,21-23H,5-6,8-9H2,1-4H3,(H,24,25,26)/t11-,13+,14?,15?,16?,17?,18?/m1/s1
InChIKey WQOMFYCARPXUAF-JCCDCTOFSA-N
Formula C19H32O10S
HBA 9
HBD 4
MW 452.52
Rotatable Bonds 8
TPSA 159.82
LogP 0.36
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.84
Exact Mass 452.17
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Ruellia patula Acanthaceae Plantae 441006

Showing of synonyms

  • Samy MN, Khalil HE, et al. (2011). Three new flavonoid glycosides, byzantionoside B 6’-O-Sulfate and xyloglucoside of (Z)-hex-3-en-1-ol from Ruellia patula. Chemical and Pharmaceutical Bulletin,2011,59(6),725-729. [View] [PubMed]
Pubchem: 162869113

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(CC1)CCCOC2CCCCO2

Level: 1

Mol. Weight: 452.52 g/mol

Structure

SMILES: O=C1C=CCCC1

Level: 0

Mol. Weight: 452.52 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 452.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.13
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.07
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.37

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.68
Plasma Protein Binding
45.11
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
3.68
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.82
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.4
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.14
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
-2.85
Rat (Acute)
2.03
Rat (Chronic Oral)
3.03
Fathead Minnow
3.68
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
457.02
Hydration Free Energy
-9.87
Log(D) at pH=7.4
0.52
Log(P)
-1.92
Log S
-0.85
Log(Vapor Pressure)
-12.18
Melting Point
163.9
pKa Acid
3.43
pKa Basic
5.98
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7776
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7776
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7667
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7667
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7607
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7607
Oxidoreductase, putative Q2YIM3 Q2YIM3_BRUA2 Brucella abortus 3 0.7551
Oxidoreductase, putative Q2YIM3 Q2YIM3_BRUA2 Brucella abortus 3 0.7551
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7501
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7501
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7418
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7418
FKBP-type peptidyl-prolyl cis-trans isomerase FkpA P45523 FKBA_ECOLI Escherichia coli 4 0.7258
FKBP-type peptidyl-prolyl cis-trans isomerase FkpA P45523 FKBA_ECOLI Escherichia coli 4 0.7258

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