Solargin IV - Compound Card

Solargin IV

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Solargin IV

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Glycoside
    • Subclass: Acylated Phenolic Glycoside
Canonical Smiles OCC1O[C@@H](Oc2c(OC)cc(cc2OC)/C=C/COC(=O)/C=C/c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)OC1OC(C)C(C(C1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI InChI=1S/C38H50O20/c1-16-26(43)29(46)32(49)36(53-16)57-34-30(47)27(44)17(2)54-37(34)58-35-31(48)28(45)24(15-39)55-38(35)56-33-22(50-3)13-19(14-23(33)51-4)6-5-11-52-25(42)10-8-18-7-9-20(40)21(41)12-18/h5-10,12-14,16-17,24,26-32,34-41,43-49H,11,15H2,1-4H3/b6-5+,10-8+/t16-,17?,24?,26-,27?,28-,29+,30?,31+,32+,34?,35?,36?,37?,38+/m1/s1
InChIKey MYOGRNWRSTZKJK-GGPWVDTOSA-N
Formula C38H50O20
HBA 20
HBD 10
MW 826.8
Rotatable Bonds 14
TPSA 302.44
LogP -1.73
Number Rings 5
Number Aromatic Rings 2
Heavy Atom Count 58
Formal Charge 0
Fraction CSP3 0.55
Exact Mass 826.29
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Solenostemma argel Apocynaceae Plantae 219273

Showing of synonyms

  • Kamel MS. (2003). Acylated phenolic glycosides from Solenostemma argel. Phytochemistry,2003,62(8),1247-1250. [View] [PubMed]
Pubchem: 163086490

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C=CC(=O)OCC=Cc2ccc(cc2)OC(OCCC3)C3OC(OCCC4)C4OC5CCCCO5

Level: 4

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OCC=Cc2ccc(cc2)OC(OCCC3)C3OC4CCCCO4

Level: 3

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1OC(OCCC2)C2OC(OCCC3)C3OC4CCCCO4

Level: 3

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OCC=Cc2ccc(cc2)OC3CCCCO3

Level: 2

Mol. Weight: 826.8 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1OC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1C=CC(=O)OCC=Cc2ccccc2

Level: 1

Mol. Weight: 826.8 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 826.8 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 826.8 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 826.8 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.56
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
62.01
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
8905.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.79
Plasma Protein Binding
21.33
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.62
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-205.21
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.53
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.04
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-16163249.82
Rat (Acute)
2.47
Rat (Chronic Oral)
5.11
Fathead Minnow
20411.26
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
1811982.02
Hydration Free Energy
-2.92
Log(D) at pH=7.4
0.34
Log(P)
0.14
Log S
-4.07
Log(Vapor Pressure)
-59607.92
Melting Point
175.99
pKa Acid
-385.22
pKa Basic
1.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9338
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9338
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9148
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9148
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.9132
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.9132
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8669
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8669
Caffeic acid O-methyltransferase Q9ZTU2 Q9ZTU2_LOLPR Lolium perenne 4 0.8612
Caffeic acid O-methyltransferase Q9ZTU2 Q9ZTU2_LOLPR Lolium perenne 4 0.8612
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8587
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8587
Valacyclovir hydrolase Q86WA6 BPHL_HUMAN Homo sapiens 3 0.8583
Valacyclovir hydrolase Q86WA6 BPHL_HUMAN Homo sapiens 3 0.8583
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 4 0.8524
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 4 0.8524
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.8382
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.8382
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8340
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8340
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8257
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8257
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.8229
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.8229
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8205
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8205
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8167
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8167
Serine/threonine-protein kinase N1 Q16512 PKN1_HUMAN Homo sapiens 3 0.8115
Serine/threonine-protein kinase N1 Q16512 PKN1_HUMAN Homo sapiens 3 0.8115
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8033
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8033
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7980
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7980
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7861
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7861
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7821
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7821
cAMP-dependent protein kinase catalytic subunit alpha P00517 KAPCA_BOVIN Bos taurus 3 0.7735
cAMP-dependent protein kinase catalytic subunit alpha P00517 KAPCA_BOVIN Bos taurus 3 0.7735
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7723
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7723
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7688
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7688
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7681
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7681
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7681
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7681
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7589
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7589
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7549
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7549
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 3 0.7536
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 3 0.7536
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7482
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7482
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7480
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7480
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7479
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7479
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7433
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7433
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7415
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7415
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7351
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7351
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7335
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7335
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7325
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7325
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7313
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7313
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7300
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7300
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7273
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7273
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7266
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7266
Ribosomal RNA small subunit methyltransferase Nep1 Q57977 NEP1_METJA Methanocaldococcus jannaschii 3 0.7223
Ribosomal RNA small subunit methyltransferase Nep1 Q57977 NEP1_METJA Methanocaldococcus jannaschii 3 0.7223
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7189
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7189
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7173
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7173
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7147
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7147
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7127
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7127
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7116
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7116
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7113
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7113
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7105
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7105
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7097
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7097
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7085
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 3 0.7085
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7084
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7084
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7083
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7083
Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 Q8GZB6 SUVH4_ARATH Arabidopsis thaliana 3 0.7065
Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 Q8GZB6 SUVH4_ARATH Arabidopsis thaliana 3 0.7065
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7060
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7060
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 2 0.7047
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 2 0.7047
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7046
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7046
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7028
Histone-lysine N-methyltransferase EHMT1 Q9H9B1 EHMT1_HUMAN Homo sapiens 3 0.7028
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7020
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7020

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