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Argeloside N

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

Canonical Smiles	COC1CC(OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)OC1OC(CO)C(C(C1O)O)O)C)OC1=C(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/C55H86O22/c1-24-44(32(61-8)19-37(66-24)70-29-14-16-52(5)28(18-29)12-13-31-30(52)15-17-53(6)49-36-23-65-54(49,7)77-55(31,53)76-36)72-38-20-33(62-9)45(25(2)67-38)73-39-21-34(63-10)46(26(3)68-39)74-51-43(60)48(64-11)47(27(4)69-51)75-50-42(59)41(58)40(57)35(22-56)71-50/h12,24-27,29-31,33-43,45-51,56-60H,13-23H2,1-11H3/t24?,25?,26?,27?,29-,30-,31+,33?,34?,35?,36+,37?,38?,39?,40?,41?,42?,43?,45?,46?,47?,48?,49-,50?,51?,52-,53+,54+,55-/m0/s1
InChIKey	HKMFQRYTAGYLQG-OHTNKGRTSA-N
Formula	C₅₅H₈₆O₂₂
HBA	22
HBD	5
MW	1099.27
Rotatable Bonds	15
TPSA	258.06
LogP	2.8
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	77
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	1098.56
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: 163043989

No compound-protein relationship available.

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CC=C7OC(OC8)CCC8OC(OC9)CCC9OC(OC1)CCC1OC1CCCCO1

Level: 5

Mol. Weight: 1099.27 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CC=C7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1

Level: 4

Mol. Weight: 1099.27 g/mol

SMILES: C1OCCC=C1OC(OC2)CCC2OC(OC3)CCC3OC(OC4)CCC4OC5CCCCO5

Level: 4

Mol. Weight: 1099.27 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CC=C7OC(OC8)CCC8OC9CCCCO9

Level: 3

Mol. Weight: 1099.27 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1099.27 g/mol

SMILES: C1OCCC=C1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1099.27 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CC=C7OC8CCCCO8

Level: 2

Mol. Weight: 1099.27 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1099.27 g/mol

SMILES: C1OCCC=C1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1099.27 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CC=CCO7

Level: 1

Mol. Weight: 1099.27 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1099.27 g/mol

SMILES: C1OCCC=C1OC2CCCCO2

Level: 1

Mol. Weight: 1099.27 g/mol

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

Level: 0

Mol. Weight: 1099.27 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1099.27 g/mol

SMILES: C1=CCOCC1

Level: 0

Mol. Weight: 1099.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.9
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 3517651.590
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 459716720.88

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.710
Plasma Protein Binding: 59.56
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: Inhibitor

Excretion

Clearance: 3.900
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -10691970.140
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -5.490
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: -834363762444.710
Rat (Acute): 4.010
Rat (Chronic Oral): 1791.260
Fathead Minnow: 1053206091.730
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: 93842783725.860
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -52152.360
Log(P): -2.51
Log S: -3.7
Log(Vapor Pressure): -3090195665.23
Melting Point: -8.1
pKa Acid: -22516860.35
pKa Basic: -181132.76

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.8527
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.8527
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8215
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8215

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