Isoeleutherol-5-O-glucoside - Compound Card

Isoeleutherol-5-O-glucoside

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Isoeleutherol-5-O-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Naphthalene Derivative
Canonical Smiles OC[C@H]1OC(Oc2cccc3c2c(O)c2c(c3)C(=O)O[C@@H]2C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C19H20O9/c1-7-12-9(18(25)26-7)5-8-3-2-4-10(13(8)15(12)22)27-19-17(24)16(23)14(21)11(6-20)28-19/h2-5,7,11,14,16-17,19-24H,6H2,1H3/t7-,11-,14-,16+,17-,19?/m1/s1
InChIKey VVTQFCFIQUPVIQ-FXBKPDHESA-N
Formula C19H20O9
HBA 9
HBD 5
MW 392.36
Rotatable Bonds 3
TPSA 145.91
LogP -0.04
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 392.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe saponaria Asphodelaceae Plantae 1155789

Showing of synonyms

  • Dagne E. (1996). Review of the chemistry of Aloes of Africa. Bulletin of the Chemical Society of Ethiopia,1996,10(1),89-103. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1OCc(c12)cc3c(c2)cccc3OC4CCCCO4

Level: 1

Mol. Weight: 392.36 g/mol

Structure

SMILES: O=C1OCc(c12)cc3c(c2)cccc3

Level: 0

Mol. Weight: 392.36 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 392.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.31
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.14
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.8

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.94
Plasma Protein Binding
79.24
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
7.17
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.6
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.77
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.12
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
-14.12
Rat (Acute)
2.25
Rat (Chronic Oral)
3.86
Fathead Minnow
4.11
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
505.94
Hydration Free Energy
-11.21
Log(D) at pH=7.4
0.53
Log(P)
-0.08
Log S
-2.92
Log(Vapor Pressure)
-10.87
Melting Point
195.82
pKa Acid
5.38
pKa Basic
4.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8029
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8029
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7972
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7972
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7930
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7930
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7630
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7630
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7617
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7617
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7615
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7615
Chloramphenicol acetyltransferase P62577 CAT_ECOLX Escherichia coli 3 0.7421
Chloramphenicol acetyltransferase P62577 CAT_ECOLX Escherichia coli 3 0.7421
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7322
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7322
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7214
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7214
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7102
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7102
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 4 0.7085
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 4 0.7085
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7064
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7064
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7064
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7064
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7014
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7014

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