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Silenegallisaponin H

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[C@@H]2OC(CO)[C@@H](C([C@@H]2O)O)O)O)(C)C)[C@H](C([C@@H]1O)O)O
InChI	InChI=1S/C63H100O31/c1-24-37(71)50(92-53-46(80)43(77)39(73)30(21-65)88-53)51(93-54-47(81)44(78)40(74)31(89-54)22-84-25(2)67)56(85-24)94-57(83)63-16-15-58(3,4)18-27(63)26-9-10-33-59(5)13-12-35(60(6,23-66)32(59)11-14-61(33,7)62(26,8)19-34(63)68)90-55-48(82)49(41(75)28(86-55)17-36(69)70)91-52-45(79)42(76)38(72)29(20-64)87-52/h9,24,27-35,37-56,64-66,68,71-82H,10-23H2,1-8H3,(H,69,70)/t24?,27-,28?,29?,30?,31?,32?,33?,34+,35-,37-,38-,39+,40+,41+,42?,43?,44?,45-,46-,47-,48-,49?,50?,51-,52-,53-,54-,55-,56-,59-,60-,61+,62+,63+/m0/s1
InChIKey	PZVUZHMIHRFQNU-HXUKCXGYSA-N
Formula	C₆₃H₁₀₀O₃₁
HBA	30
HBD	17
MW	1353.46
Rotatable Bonds	17
TPSA	496.65
LogP	-4.19
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	94
Formal Charge	0
Fraction CSP3	0.92
Exact Mass	1352.62
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)OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1353.46 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1353.46 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1353.46 g/mol

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

Level: 4

Mol. Weight: 1353.46 g/mol

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

Level: 3

Mol. Weight: 1353.46 g/mol

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

Level: 3

Mol. Weight: 1353.46 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1353.46 g/mol

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

Level: 3

Mol. Weight: 1353.46 g/mol

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

Level: 2

Mol. Weight: 1353.46 g/mol

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

Level: 2

Mol. Weight: 1353.46 g/mol

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

Level: 2

Mol. Weight: 1353.46 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1353.46 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1353.46 g/mol

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

Level: 1

Mol. Weight: 1353.46 g/mol

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

Level: 1

Mol. Weight: 1353.46 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1353.46 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1353.46 g/mol

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

Level: 0

Mol. Weight: 1353.46 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1353.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2503669455605771.0
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 327200342375800450

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.7
Plasma Protein Binding: 41.02
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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 1.26
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -7609938134669087.0
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -3107227582.94
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: -593852813166316000000
Rat (Acute): 478838.52
Rat (Chronic Oral): 1273762642766.41
Fathead Minnow: 749612579737124100
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: 66791979915410140000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -37129682302995.17
Log(P): -4322332490.65
Log S: -2.27
Log(Vapor Pressure): -2199425789439088400
Melting Point: -668326757843.46
pKa Acid: -16026296764259996
pKa Basic: -128930997634660.08

No predicted protein targets found for this compound.

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