Alangionoside C - Compound Card

Alangionoside C

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Alangionoside C

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Megastigmane Glycoside
Canonical Smiles OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CC(C(=C2C)/C=C/C(O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9?,12-,13+,14+,15-,16+,17+,18-/m0/s1
InChIKey JENVYGAXZMKCQP-HERJNKQNSA-N
Formula C19H32O8
HBA 8
HBD 6
MW 388.46
Rotatable Bonds 5
TPSA 139.84
LogP -0.78
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 27
Formal Charge 0
Fraction CSP3 0.79
Exact Mass 388.21
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Tribulus parvispinus Zygophyllaceae Plantae 2603131

Showing of synonyms

  • Perrone A, Plaza A, et al. (2005). Cytotoxic furostanol saponins and a megastigmane glucoside from Tribulus parvispinus. Journal of Natural Products,2005,68(10),1549-1553. [View] [PubMed]
Pubchem: 21630898

No compound-protein relationship available.

Structure

SMILES: C1CCC=CC1OC2CCCCO2

Level: 1

Mol. Weight: 388.46 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 388.46 g/mol

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 388.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.15
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.800
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.740
Plasma Protein Binding
58.43
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
2.210
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.360
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.010
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.050
Micronucleos
Safe
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
-5.180
Rat (Acute)
2.310
Rat (Chronic Oral)
3.140
Fathead Minnow
3.400
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
460.450
Hydration Free Energy
-16.710
Log(D) at pH=7.4
0.800
Log(P)
-0.1
Log S
-1.63
Log(Vapor Pressure)
-12.24
Melting Point
138.77
pKa Acid
7.33
pKa Basic
5.38
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.9131
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.9131
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7895
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7895
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7818
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7818
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7622
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7622
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7582
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7582

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