Succulentoside E - Compound Card

Succulentoside E

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Succulentoside E

Structure
Zoomed Structure
  • Family: Plantae - Caryophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Hopane-Type Saponin
Canonical Smiles O[C@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@@H](O)C[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)C[C@@H]([C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C
InChI InChI=1S/C45H76O16/c1-40(2)28(60-39-34(54)35(24(49)19-58-39)61-38-33(53)31(51)23(48)18-57-38)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)25(59-37-32(52)30(50)22(47)17-56-37)16-45(26,8)44(27,7)15-21(46)36(40)43/h20-39,46-55H,9-19H2,1-8H3/t20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,42+,43+,44+,45+/m0/s1
InChIKey XLPWHCKLGKFHCL-GSHBARKISA-N
Formula C45H76O16
HBA 16
HBD 10
MW 873.09
Rotatable Bonds 7
TPSA 257.68
LogP 0.55
Number Rings 8
Number Aromatic Rings 0
Heavy Atom Count 61
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 872.51
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Polycarpon succulentum Caryophyllaceae Plantae 449198

Showing of synonyms

  • Meselhy MR (1998). Hopane-type saponins from Polycarpon succulentum - II. Phytochemistry,1998,48(8),1415-1421. [View]
Pubchem: 102438588

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCC(C6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 873.09 g/mol

Structure

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCC(C6)OC7CCCCO7

Level: 2

Mol. Weight: 873.09 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 873.09 g/mol

Structure

SMILES: O1CCCCC1OC(C(C23)CCC2)CC4C3CCC5C4CCC6C5CCCC6

Level: 1

Mol. Weight: 873.09 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCC(C5)OC6CCCCO6

Level: 1

Mol. Weight: 873.09 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 873.09 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 873.09 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 873.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.3
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
265.67
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
35508.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.69
Plasma Protein Binding
93.36
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
0.85
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Toxic
Bioconcentration Factor
-822.04
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.29
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.99
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-64445928.7
Rat (Acute)
4.27
Rat (Chronic Oral)
4.18
Fathead Minnow
81354.55
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
7245226.5
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.5
Log(P)
1.66
Log S
-3.14
Log(Vapor Pressure)
-238418.61
Melting Point
286.37
pKa Acid
-1658.06
pKa Basic
7.67
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8867
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8867
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7860
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7860
Maltose/maltodextrin-binding periplasmic protein P0AEX9 MALE_ECOLI Escherichia coli 3 0.7749
Maltose/maltodextrin-binding periplasmic protein P0AEX9 MALE_ECOLI Escherichia coli 3 0.7749
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7522
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7522
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7423
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7423
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7026
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7026

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