Kosotoxin - Compound Card

Kosotoxin

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Kosotoxin

Structure
Zoomed Structure
  • Family: Plantae - Rosaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)CC1(C)C(=C(C)C(=C(C1=O)C(=O)C(C)C)O)O
InChI InChI=1S/C25H32O8/c1-10(2)17(26)15-21(30)14(19(28)12(5)22(15)33-8)9-25(7)23(31)13(6)20(29)16(24(25)32)18(27)11(3)4/h10-11,28-31H,9H2,1-8H3
InChIKey WJMWQOAVNBMCKR-UHFFFAOYSA-N
Formula C25H32O8
HBA 8
HBD 4
MW 460.52
Rotatable Bonds 7
TPSA 141.36
LogP 4.25
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.48
Exact Mass 460.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hagenia abyssinica Rosaceae Plantae 57921

Showing of synonyms

  • Gemech M, Dagne E. (2007). Chemical study of anti-termite extract of saw dust of Hagenia abyssinica. M.Sc. Thesis-4, Addis Ababa University, Ethiopia, 2007. [View] [PubMed]
Pubchem: 3083701
Nmrshiftdb2: 60029930

No compound-protein relationship available.

Structure

SMILES: c1ccccc1CC2C=CC=CC2=O

Level: 1

Mol. Weight: 460.52 g/mol

Structure

SMILES: O=C1C=CC=CC1

Level: 0

Mol. Weight: 460.52 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 460.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.67
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.890
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.8

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.870
Plasma Protein Binding
53.88
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.740
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.410
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.770
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.720
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
-34.430
Rat (Acute)
2.950
Rat (Chronic Oral)
3.690
Fathead Minnow
4.390
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
471.270
Hydration Free Energy
-4.660
Log(D) at pH=7.4
2.200
Log(P)
4.54
Log S
-5.4
Log(Vapor Pressure)
-8.02
Melting Point
174.17
pKa Acid
6.4
pKa Basic
3.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9268
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9268
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9070
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9070
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8944
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8944
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8666
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8666
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8539
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8539
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8434
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8434
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8360
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8360
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8241
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8241
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8142
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8142
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8125
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8125
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8039
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8039
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7854
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7854
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.7714
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.7714
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7669
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7669
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 4 0.7638
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 4 0.7638
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7621
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7621
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7588
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7588
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7526
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7526
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7494
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7494
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7454
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7454
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7428
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7428
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7396
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7396
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7262
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7262
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7251
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7251
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7250
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7250
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7204
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7204
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.7195
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.7195
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7187
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7187
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7180
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7180
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7133
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7133
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7105
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7105
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7084
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7084
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7081
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7081
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7042
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7042

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