Snatzkein A - Compound Card

Snatzkein A

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Snatzkein A

Structure
Zoomed Structure
  • Family: Plantae - Caryophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Lupane Type Saponin
Canonical Smiles OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H]([C@H](C2)O)C(O)(C)C)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C36H62O9/c1-31(2)22-10-13-35(7)23(33(22,5)12-11-24(31)45-30-29(42)28(41)27(40)21(17-37)44-30)9-8-19-25-26(32(3,4)43)20(39)16-36(25,18-38)15-14-34(19,35)6/h19-30,37-43H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1
InChIKey ULMKHYKZFDWSQM-MXFMHVGLSA-N
Formula C36H62O9
HBA 9
HBD 7
MW 638.88
Rotatable Bonds 5
TPSA 160.07
LogP 2.99
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 638.44
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: 21629380
Nmrshiftdb2: 70022775

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 638.88 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 638.88 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 638.88 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.64
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.090
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
14.39

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.830
Plasma Protein Binding
102.14
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
Non-Inhibitor

Excretion

Clearance
0.830
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.490
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.640
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.820
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
-27850.100
Rat (Acute)
3.890
Rat (Chronic Oral)
3.370
Fathead Minnow
50.390
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
940.000
Hydration Free Energy
-2.920
Log(D) at pH=7.4
4.450
Log(P)
2.56
Log S
-4.16
Log(Vapor Pressure)
-14.34
Melting Point
264.74
pKa Acid
7.63
pKa Basic
7.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7731
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7731
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7022
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7022

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