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Silenegallisaponin K

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(C)[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[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/C61H98O29/c1-23-35(68)40(73)43(76)50(81-23)88-48-36(69)24(2)82-54(49(48)89-52-45(78)42(75)38(71)29(21-63)85-52)90-55(80)61-16-15-56(3,4)18-26(61)25-9-10-31-57(5)13-12-33(58(6,22-64)30(57)11-14-59(31,7)60(25,8)19-32(61)65)86-53-46(79)47(39(72)27(83-53)17-34(66)67)87-51-44(77)41(74)37(70)28(20-62)84-51/h9,23-24,26-33,35-54,62-65,68-79H,10-22H2,1-8H3,(H,66,67)/t23?,24?,26-,27?,28?,29?,30?,31?,32+,33-,35+,36-,37-,38+,39+,40?,41?,42?,43-,44-,45-,46-,47?,48?,49-,50-,51-,52-,53-,54-,57-,58-,59+,60+,61+/m0/s1
InChIKey	ATHKDXAHOCZVMQ-DOKUZQISSA-N
Formula	C₆₁H₉₈O₂₉
HBA	28
HBD	17
MW	1295.43
Rotatable Bonds	15
TPSA	470.35
LogP	-3.73
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	90
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	1294.62
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: 1295.43 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: 1295.43 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: 1295.43 g/mol

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

Level: 4

Mol. Weight: 1295.43 g/mol

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

Level: 3

Mol. Weight: 1295.43 g/mol

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

Level: 3

Mol. Weight: 1295.43 g/mol

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

Level: 3

Mol. Weight: 1295.43 g/mol

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

Level: 3

Mol. Weight: 1295.43 g/mol

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

Level: 2

Mol. Weight: 1295.43 g/mol

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

Level: 2

Mol. Weight: 1295.43 g/mol

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

Level: 2

Mol. Weight: 1295.43 g/mol

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

Level: 2

Mol. Weight: 1295.43 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1295.43 g/mol

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

Level: 1

Mol. Weight: 1295.43 g/mol

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

Level: 1

Mol. Weight: 1295.43 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1295.43 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1295.43 g/mol

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

Level: 0

Mol. Weight: 1295.43 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1295.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.54
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 164228007218.22
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 21462666377867.926

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.74
Plasma Protein Binding: 46.55
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: 1.08
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -499173061072.99
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -203818.6
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: -38953704816850480
Rat (Acute): 6.57
Rat (Chronic Oral): 83552299.17
Fathead Minnow: 49170809878509.24
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: 4381212014033639.0
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -2435516650.1
Log(P): -283523.06
Log S: -2.33
Log(Vapor Pressure): -144271095330036.2
Melting Point: -43835115.24
pKa Acid: -1051242480802.67
pKa Basic: -8457212857.03

No predicted protein targets found for this compound.

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