ANPDB

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Silenegallisaponin B

Family: Plantae - Caryophyllaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpene Saponin

Canonical Smiles	OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@@H](C2O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)O)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)OC(=O)C)O
InChI	InChI=1S/C57H90O26/c1-23-35(65)45(81-48-42(72)40(70)37(67)28(20-58)78-48)46(82-49-43(73)44(76-24(2)61)38(68)29(21-59)79-49)50(75-23)83-51(74)57-16-15-52(3,4)18-26(57)25-9-10-31-53(5)13-12-33(80-47-41(71)39(69)36(66)27(77-47)17-34(63)64)54(6,22-60)30(53)11-14-55(31,7)56(25,8)19-32(57)62/h9,23,26-33,35-50,58-60,62,65-73H,10-22H2,1-8H3,(H,63,64)/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	HHRFMGOBJDEQRP-CXEXYTLDSA-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.

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

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

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

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

Level: 3

Mol. Weight: 1191.32 g/mol

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

Level: 2

Mol. Weight: 1191.32 g/mol

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

Level: 2

Mol. Weight: 1191.32 g/mol

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

Level: 2

Mol. Weight: 1191.32 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1191.32 g/mol

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

Level: 1

Mol. Weight: 1191.32 g/mol

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

Level: 1

Mol. Weight: 1191.32 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1191.32 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1191.32 g/mol

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

Level: 0

Mol. Weight: 1191.32 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1191.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.17
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 564206624.6
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 73735187908.05

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.77
Plasma Protein Binding: 60.47
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: 1.47
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -1714913371.22
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -700.62
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: -133825813655811.72
Rat (Acute): 3.63
Rat (Chronic Oral): 287044.6
Fathead Minnow: 168926524062.54
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: 15051693161996.28
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -8367230.34
Log(P): -973.42
Log S: -2.7
Log(Vapor Pressure): -495644594526.48
Melting Point: -147145.77
pKa Acid: -3611553240.52
pKa Basic: -29054820.08

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Shikimate dehydrogenase (NADP(+))	P56119	AROE_HELPY	Helicobacter pylori	3	0.8101
Aspartate carbamoyltransferase catalytic subunit	P05654	PYRB_BACSU	Bacillus subtilis	3	0.7206

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