Silenegallisaponin D - Compound Card

Silenegallisaponin D

Select a section from the left sidebar

Silenegallisaponin D

Structure
Zoomed Structure
  • Family: Plantae - Caryophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpene Saponin
Canonical Smiles OCC1O[C@@H](OC2[C@H](O[C@@H]3OC(COC(=O)C)[C@H](C([C@@H]3O)O)O)[C@@H](OC([C@@H]2O)C)OC(=O)[C@@]23CCC(C[C@H]3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC(CC(=O)O)[C@H](C([C@@H]2O)O)O)(C)C)[C@H](C([C@@H]1O)O)O
InChI InChI=1S/C57H90O26/c1-23-35(64)45(81-48-43(72)40(69)37(66)28(20-58)78-48)46(82-49-44(73)41(70)38(67)29(79-49)21-75-24(2)60)50(76-23)83-51(74)57-16-15-52(3,4)18-26(57)25-9-10-31-53(5)13-12-33(80-47-42(71)39(68)36(65)27(77-47)17-34(62)63)54(6,22-59)30(53)11-14-55(31,7)56(25,8)19-32(57)61/h9,23,26-33,35-50,58-59,61,64-73H,10-22H2,1-8H3,(H,62,63)/t23?,26-,27?,28?,29?,30?,31?,32+,33-,35-,36+,37+,38+,39?,40?,41?,42-,43-,44-,45?,46-,47-,48-,49-,50-,53-,54-,55+,56+,57+/m0/s1
InChIKey WOZZJPBXUIWHRV-KBFBIQECSA-N
Formula C57H90O26
HBA 25
HBD 14
MW 1191.32
Rotatable Bonds 14
TPSA 417.5
LogP -2.01
Number Rings 9
Number Aromatic Rings 0
Heavy Atom Count 83
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 1190.57
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Silene gallica Caryophyllaceae Plantae 3575

Showing of synonyms

  • Bechkri S, Alabdul Magid A, et al. (2020). Triterpene saponins from Silene gallica collected in North-Eastern Algeria. Phytochemistry, 2020, 172, 112274. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1191.32 g/mol

Structure

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1191.32 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1191.32 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1191.32 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1191.32 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1191.32 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1191.32 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1191.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.21
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
21932037.58
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
2866260703.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.79
Plasma Protein Binding
57.84
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
1.41
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-66662702.12
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-27.56
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.05
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
-5202125153815.73
Rat (Acute)
3.5
Rat (Chronic Oral)
11157.72
Fathead Minnow
6566577851.07
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
585094808730.5
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-325246.01
Log(P)
-37.21
Log S
-2.8
Log(Vapor Pressure)
-19266876694.95
Melting Point
-2864.06
pKa Acid
-140389511.36
pKa Basic
-1129417.91
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8087

Download SDF