Argeloside C - Compound Card

Argeloside C

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Argeloside C

Family: Plantae - Apocynaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Pregnane Glycoside

Canonical Smiles	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]54O[C@H]4[C@@H]3[C@](O5)(C)OC4)C)C2)C)OC([C@H]1O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(C)[C@H]([C@@H](C1O)OC)O)C
InChI	InChI=1S/C49H78O17/c1-23-38(50)43(55-11)39(51)45(60-23)64-42-26(4)59-37(21-33(42)54-10)63-41-25(3)58-36(20-32(41)53-9)62-40-24(2)57-35(19-31(40)52-8)61-28-14-16-46(5)27(18-28)12-13-30-29(46)15-17-47(6)44-34-22-56-48(44,7)66-49(30,47)65-34/h12,23-26,28-45,50-51H,13-22H2,1-11H3/t23?,24?,25?,26?,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39?,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-/m0/s1
InChIKey	SBYKFQMNFNKJPZ-CXTLOLCSSA-N
Formula	C₄₉H₇₈O₁₇
HBA	17
HBD	2
MW	939.15
Rotatable Bonds	12
TPSA	178.91
LogP	4.5
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	938.52
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Solenostemma argel	Apocynaceae	Plantae	219273

Showing of synonyms

Plaza A, Perrone A, et al. (2005). New antiproliferative 14,15-secopregnane glycosides from Solenostemma argel. Tetrahedron,2005,61(31),7470-7480. [View]

Pubchem: 162877967

Nmrshiftdb2: 60048179

No compound-protein relationship available.

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1

Level: 4

Mol. Weight: 939.15 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9

Level: 3

Mol. Weight: 939.15 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 939.15 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8

Level: 2

Mol. Weight: 939.15 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 939.15 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7

Level: 1

Mol. Weight: 939.15 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 939.15 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6

Level: 0

Mol. Weight: 939.15 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 939.15 g/mol

Antiproliferative

Absorption

Caco-2 (logPapp): -5.49
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 10661.090
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 1394010.98

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.450
Plasma Protein Binding: 86.41
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: 3.880
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 284560089.870
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -136.500
Log(P): 5.12
Log S: -6.05
Log(Vapor Pressure): -9370272.78
Melting Point: 158.06
pKa Acid: -68195.98
pKa Basic: -525.76

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7483
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7483