Snatzkein B - Compound Card

Snatzkein B

Select a section from the left sidebar

Snatzkein B

Structure
Zoomed Structure
  • Family: Plantae - Caryophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Lupane Type Saponin
Canonical Smiles OCCO[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H]([C@H](C1)O)C(O)(C)C)CO)C)C
InChI InChI=1S/C38H66O10/c1-33(2)24-10-13-37(7)25(9-8-21-27-28(34(3,4)45)22(42)18-38(27,20-41)15-14-36(21,37)6)35(24,5)12-11-26(33)48-32-31(46-17-16-39)30(44)29(43)23(19-40)47-32/h21-32,39-45H,8-20H2,1-7H3/t21-,22+,23-,24+,25-,26+,27+,28-,29-,30+,31-,32+,35+,36-,37-,38+/m1/s1
InChIKey QWJFFNXSWQZKKL-ODJZZKLHSA-N
Formula C38H66O10
HBA 10
HBD 7
MW 682.94
Rotatable Bonds 8
TPSA 169.3
LogP 3.0
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 48
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 682.47
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Arenaria filicaulis Caryophyllaceae Plantae 1980995

Showing of synonyms

  • Elgamal MHA, Soliman HSM, et al. (1997). Two triterpene saponins from Arenaria filicaulis. Magnetic Resonance in Chemistry,1997,35(9),637-642. [View] [PubMed]
Pubchem: 21629381
Nmrshiftdb2: 70022776

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 682.94 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 682.94 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 682.94 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.65
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.91
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
66.26

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.74
Plasma Protein Binding
97.59
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
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
1.35
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-3.66
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.07
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.79
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
-122048.25
Rat (Acute)
4.28
Rat (Chronic Oral)
3.4
Fathead Minnow
166.6
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
11033.58
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.43
Log(P)
2.57
Log S
-4.29
Log(Vapor Pressure)
-291.86
Melting Point
247.56
pKa Acid
7.42
pKa Basic
7.24
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7727
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7727
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7451
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7451
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7359
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7359
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7334
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7334

Download SDF