Argeloside G - Compound Card

Argeloside G

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Argeloside G

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

Canonical Smiles	CO[C@@H]1C[C@@H](OC([C@H]1O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(C)[C@H]([C@@H](C1O)OC)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)O[C@H]1[C@H](OC)C[C@@H](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/C55H88O22/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/h12,24-27,29-51,56-60H,13-23H2,1-11H3/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+,55-/m0/s1
InChIKey	SFLRMAKOGQAHOV-QFQKRYJBSA-N
Formula	C₅₅H₈₈O₂₂
HBA	22
HBD	5
MW	1101.29
Rotatable Bonds	15
TPSA	258.06
LogP	2.32
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	77
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1100.58
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: 162927007

Nmrshiftdb2: 60048174

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: 1101.29 g/mol

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

Level: 4

Mol. Weight: 1101.29 g/mol

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

Level: 4

Mol. Weight: 1101.29 g/mol

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

Level: 3

Mol. Weight: 1101.29 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1101.29 g/mol

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

Level: 2

Mol. Weight: 1101.29 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1101.29 g/mol

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

Level: 1

Mol. Weight: 1101.29 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1101.29 g/mol

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

Level: 0

Mol. Weight: 1101.29 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1101.29 g/mol

Antiproliferative

Absorption

Caco-2 (logPapp): -5.87
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 2149509.400
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 280916178.98

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.610
Plasma Protein Binding: 85.07
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: 3.040
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 57343919274.320
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -31858.140
Log(P): 0.12
Log S: -4.25
Log(Vapor Pressure): -1888305914.76
Melting Point: 63.75
pKa Acid: -13759194.06
pKa Basic: -110675.16

No predicted protein targets found for this compound.