Kosin - Compound Card

Kosin

Select a section from the left sidebar

Kosin

Structure
Zoomed Structure
  • Family: Plantae - Rosaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC
InChI InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3
InChIKey KPKGKOASFCAMGD-UHFFFAOYSA-N
Formula C25H32O8
HBA 8
HBD 4
MW 460.52
Rotatable Bonds 8
TPSA 133.52
LogP 4.41
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.44
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: 160529
Kegg Ligand: C10704
Chebi: 10285
Nmrshiftdb2: 60029931

No compound-protein relationship available.

Structure

SMILES: c1ccccc1Cc2ccccc2

Level: 1

Mol. Weight: 460.52 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 460.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.93
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.010
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.27

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.870
Plasma Protein Binding
65.72
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
11.720
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.450
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.650
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.250
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
-42.850
Rat (Acute)
2.370
Rat (Chronic Oral)
3.680
Fathead Minnow
4.920
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
478.190
Hydration Free Energy
-4.850
Log(D) at pH=7.4
3.260
Log(P)
6.41
Log S
-7.23
Log(Vapor Pressure)
-7.74
Melting Point
179.55
pKa Acid
7.09
pKa Basic
6.17
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9276
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9276
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9239
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9239
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.8793
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.8793
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.8789
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.8789
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8675
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8675
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8465
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8465
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8448
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8448
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.8397
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.8397
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8368
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8368
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8297
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8297
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8237
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8237
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8022
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8022
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8009
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8009
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7933
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7933
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7921
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7921
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.7919
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.7919
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.7913
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.7913
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.7869
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.7869
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7851
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7851
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7847
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7847
Actin-related protein 3 P61157 ARP3_BOVIN Bos taurus 4 0.7838
Actin-related protein 3 P61157 ARP3_BOVIN Bos taurus 4 0.7838
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7817
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7817
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7805
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7805
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7747
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7747
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7746
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7746
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.7732
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.7732
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 3 0.7712
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 3 0.7712
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7707
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7707
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7690
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7690
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7667
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7667
Aldo-keto reductase family 1 member A1 P50578 AK1A1_PIG Sus scrofa 3 0.7631
Aldo-keto reductase family 1 member A1 P50578 AK1A1_PIG Sus scrofa 3 0.7631
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7624
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7624
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7616
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7616
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7594
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7594
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7552
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7552
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7540
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7540
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7508
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7508
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7501
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7501
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7495
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7495
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.7488
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.7488
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7472
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7472
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7457
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7457
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7445
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7445
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7411
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7411
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7409
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7409
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7404
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7404
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7392
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7392
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7356
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7356
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.7345
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.7345
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 3 0.7339
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 3 0.7339
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.7303
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.7303
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7302
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7302
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7299
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7299
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.7276
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.7276
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7271
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7271
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7251
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7251
MutT/nudix family protein O33199 O33199_MYCTO Mycobacterium tuberculosis 3 0.7248
MutT/nudix family protein O33199 O33199_MYCTO Mycobacterium tuberculosis 3 0.7248
Ferrichrome outer membrane transporter/phage receptor P06971 FHUA_ECOLI Escherichia coli 3 0.7233
Ferrichrome outer membrane transporter/phage receptor P06971 FHUA_ECOLI Escherichia coli 3 0.7233
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7229
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7229
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7228
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7228
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7207
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7207
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7187
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7187
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7184
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7184
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7178
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7178
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7169
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7169
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7159
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7159
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7141
Protoporphyrinogen oxidase P50336 PPOX_HUMAN Homo sapiens 3 0.7141
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7141
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7141
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7120
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7120
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7116
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7116
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7093
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7093
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7084
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7084
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7069
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7069
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.7058
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.7058
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 4 0.7039
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 4 0.7039
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7026
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7026
orotidine-5'-phosphate decarboxylase Q8T6J6 Q8T6J6_PLAFA Plasmodium falciparum 4 0.7025
orotidine-5'-phosphate decarboxylase Q8T6J6 Q8T6J6_PLAFA Plasmodium falciparum 4 0.7025
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7022
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 4 0.7022
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7021
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7021

Download SDF