Silenegallisaponin C - Compound Card

Silenegallisaponin C

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Silenegallisaponin C

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

Canonical Smiles	OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@@H](C2C)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/C52H82O20/c1-23-35(59)24(2)66-45(41(23)71-44-40(64)42(67-25(3)55)37(61)29(21-53)69-44)72-46(65)52-17-16-47(4,5)19-27(52)26-10-11-31-48(6)14-13-33(70-43-39(63)38(62)36(60)28(68-43)18-34(57)58)49(7,22-54)30(48)12-15-50(31,8)51(26,9)20-32(52)56/h10,23-24,27-33,35-45,53-54,56,59-64H,11-22H2,1-9H3,(H,57,58)/t23?,24?,27-,28?,29?,30?,31?,32+,33-,35+,36+,37+,38?,39-,40-,41-,42?,43-,44-,45-,48-,49-,50+,51+,52+/m0/s1
InChIKey	JUEVXBCDDGMXMO-KZLQUMLLSA-N
Formula	C₅₂H₈₂O₂₀
HBA	19
HBD	10
MW	1027.21
Rotatable Bonds	11
TPSA	318.12
LogP	1.44
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	72
Formal Charge	0
Fraction CSP3	0.9
Exact Mass	1026.54
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(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1027.21 g/mol

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

Level: 2

Mol. Weight: 1027.21 g/mol

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

Level: 2

Mol. Weight: 1027.21 g/mol

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

Level: 1

Mol. Weight: 1027.21 g/mol

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

Level: 1

Mol. Weight: 1027.21 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1027.21 g/mol

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

Level: 0

Mol. Weight: 1027.21 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1027.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.0
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 36400.99
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 4758042.96

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.86
Plasma Protein Binding: 83.02
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: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 2.48
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 971263229.24
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -525.52
Log(P): 2.8
Log S: -3.75
Log(Vapor Pressure): -31983050.5
Melting Point: 278.06
pKa Acid: -232957.05
pKa Basic: -1855.22

No predicted protein targets found for this compound.