(S)-pentaisovalerylsucrose - Compound Card

(S)-pentaisovalerylsucrose

Select a section from the left sidebar

(S)-pentaisovalerylsucrose

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Glycoside
Canonical Smiles OCC1OC(O[C@]2(CO)O[C@@H]([C@H]([C@H]2C(=O)CC(C)C)OC(=O)CC(C)C)CO)C(C(C1OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C
InChI InChI=1S/C37H62O15/c1-19(2)11-24(41)31-32(47-27(42)12-20(3)4)26(17-39)51-37(31,18-40)52-36-35(50-30(45)15-23(9)10)34(49-29(44)14-22(7)8)33(25(16-38)46-36)48-28(43)13-21(5)6/h19-23,25-26,31-36,38-40H,11-18H2,1-10H3/t25?,26-,31-,32-,33?,34?,35?,36?,37+/m1/s1
InChIKey BEXQOZDGVJTAQV-JMLDKVDZSA-N
Formula C37H62O15
HBA 15
HBD 3
MW 746.89
Rotatable Bonds 20
TPSA 210.65
LogP 2.86
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 52
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 746.41
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Vernonia guineensis Asteraceae Plantae 3032568

Showing of synonyms

  • Toyang NJ, Ateh EN, et al. (2013). In vivo antiprostate tumor potential of Vernonia guineensis Benth. (Asteraceae) tuber extract (VGDE) and the cytotoxicity of its major compound pentaisovaleryl sucrose.. Journal of ethnopharmacology,2013, 150(2), 724-728. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCC1OC2CCCCO2

Level: 1

Mol. Weight: 746.89 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 746.89 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 746.89 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-5.21
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.04
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
131.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.41
Plasma Protein Binding
50.77
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
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
9.45
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.48
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.24
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
8.89
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
-242323.37
Rat (Acute)
4.9
Rat (Chronic Oral)
4.01
Fathead Minnow
319.66
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
22618.48
Hydration Free Energy
-2.92
Log(D) at pH=7.4
3.56
Log(P)
6.01
Log S
-4.34
Log(Vapor Pressure)
-735.21
Melting Point
110.39
pKa Acid
5.99
pKa Basic
-0.54

No predicted protein targets found for this compound.

Download SDF