Arvensoside A - Compound Card

Arvensoside A

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Arvensoside A

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Saponin

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1
InChIKey	MHCDFIFLMYBWIV-PLLMSDPHSA-N
Formula	C₄₈H₇₈O₁₈
HBA	18
HBD	11
MW	943.13
Rotatable Bonds	9
TPSA	294.98
LogP	0.14
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	942.52
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Calendula arvensis	Asteraceae	Plantae	99035

Showing of synonyms

Chemli R, Babadjamian A, et al. (1987). Arvensoside A and B, triterpenoid saponins from Calendula arvensis. Phytochemistry,1987,26(6),1785-1788. [View]

Pubchem: 441904

Cas: 110219-89-1

Zinc: ZINC000255234149

Kegg Ligand: C08923

Chebi: 2856

Nmrshiftdb2: 60115261

Metabolights: MTBLC2856

Comptox: DTXSID80331662

No compound-protein relationship available.

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

Level: 3

Mol. Weight: 943.13 g/mol

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

Level: 2

Mol. Weight: 943.13 g/mol

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

Level: 2

Mol. Weight: 943.13 g/mol

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

Level: 1

Mol. Weight: 943.13 g/mol

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

Level: 1

Mol. Weight: 943.13 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 943.13 g/mol

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

Level: 0

Mol. Weight: 943.13 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 943.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.33
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2971.830
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 389226.54

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.750
Plasma Protein Binding: 92.44
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: 1.310
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 79449028.450
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -25.660
Log(P): 2.4
Log S: -3.04
Log(Vapor Pressure): -2616047.04
Melting Point: 293.5
pKa Acid: -18971.63
pKa Basic: -124.44

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7245
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7245