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Argeloside K

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

Canonical Smiles	COC1CC(OC(C1OC1CC(O)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(CO)C(C(C1O)O)O)C)OC1C(OC)CC(OC1C)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]43O[C@H]3[C@@H]2[C@](O4)(C)OC3)C)C1)C
InChI	InChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3/t24?,25?,26?,27?,29-,30-,31+,32?,33?,34?,35?,36?,37+,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49-,50?,51-,52+,53+,54-/m0/s1
InChIKey	JIDYURUWGPRRGE-QQKPVWPWSA-N
Formula	C₅₄H₈₆O₂₁
HBA	21
HBD	5
MW	1071.26
Rotatable Bonds	14
TPSA	248.83
LogP	2.7
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	75
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1070.57
Number of Lipinski Rule Violations	2

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

Showing of synonyms

Perrone A, Plaza A, et al. (2006). 14,15-Secopregnane derivatives from the leaves of Solenostemma argel. Journal of Natural Products,2006,69(1),50-54. [View] [PubMed]

Pubchem: 162854549

No compound-protein relationship available.

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC(OC1)CCC1OC1CCCCO1

Level: 5

Mol. Weight: 1071.26 g/mol

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

Level: 4

Mol. Weight: 1071.26 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCC(OC3)OC4CCC(OC4)OC5CCCOC5

Level: 4

Mol. Weight: 1071.26 g/mol

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

Level: 3

Mol. Weight: 1071.26 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1071.26 g/mol

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

Level: 2

Mol. Weight: 1071.26 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1071.26 g/mol

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

Level: 1

Mol. Weight: 1071.26 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1071.26 g/mol

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

Level: 0

Mol. Weight: 1071.26 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1071.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.86
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 838983.100
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 109645979.01

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.590
Plasma Protein Binding: 63.8
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: 3.090
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2550118.640
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -2.770
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.050
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Toxic
NR-PPAR-gamma: Safe
NR-TR: Toxic
T. Pyriformis: -199002169223.380
Rat (Acute): 4.360
Rat (Chronic Oral): 428.240
Fathead Minnow: 251197905.250
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 22382224530.230
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -12426.210
Log(P): 2.37
Log S: -4.49
Log(Vapor Pressure): -737035405.7
Melting Point: 144.62
pKa Acid: -5370371.52
pKa Basic: -43188.76

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8499
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8499
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.8146
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.8146

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