Corynether - Compound Card

Corynether

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Corynether

Structure
Zoomed Structure
  • Family: Fungi - Chaetomiaceae
  • Kingdom: Fungi
  • Class: Phenolic
Canonical Smiles Oc1cc(C)c(c(c1)O)Oc1cc(O)cc2c1C(=O)OC2
InChI InChI=1S/C15H12O6/c1-7-2-9(16)4-11(18)14(7)21-12-5-10(17)3-8-6-20-15(19)13(8)12/h2-5,16-18H,6H2,1H3
InChIKey LSRGBEHCIZVMIE-UHFFFAOYSA-N
Formula C15H12O6
HBA 6
HBD 3
MW 288.26
Rotatable Bonds 2
TPSA 96.22
LogP 2.57
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.13
Exact Mass 288.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Chaetomium sp. Chaetomiaceae Fungi 1769349

Showing of synonyms

  • Talontsi FM, Douanla-Meli C, et al. (2013). Depsidones from an Endophytic Fungus Chaetomium sp. Associated with Zanthoxylum leprieurii. Z. Naturforsch, 2013, 68b, 1259 – 1264. [View]
Pubchem: 102495318
Nmrshiftdb2: 70109090

No compound-protein relationship available.

Structure

SMILES: O=C1OCc(c12)cccc2Oc3ccccc3

Level: 1

Mol. Weight: 288.26 g/mol

Structure

SMILES: O=C1OCc(c12)cccc2

Level: 0

Mol. Weight: 288.26 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 288.26 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-4.76
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.930
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.95

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.180
Plasma Protein Binding
67.19
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.220
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.680
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.120
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.490
Micronucleos
Toxic
NR-AhR
Toxic
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
3.890
Rat (Acute)
2.260
Rat (Chronic Oral)
2.590
Fathead Minnow
4.350
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
433.480
Hydration Free Energy
-8.770
Log(D) at pH=7.4
2.240
Log(P)
1.67
Log S
-3.48
Log(Vapor Pressure)
-7.47
Melting Point
258.69
pKa Acid
7.91
pKa Basic
4.83
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.9070
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.9062
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9002
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8984
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.8953
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8923
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8916
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8912
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8910
Proto-oncogene tyrosine-protein kinase Src P12931 SRC_HUMAN Homo sapiens 3 0.8864
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8837
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.8781
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8765
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8753
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8649
Bromodomain testis-specific protein Q58F21 BRDT_HUMAN Homo sapiens 3 0.8648
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8607
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 3 0.8552
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8531
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8485
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8459
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8428
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8421
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8388
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8324
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.8321
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 3 0.8157
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8113
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8112
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.8105
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.8079
Endolysin P00720 ENLYS_BPT4 Enterobacteria phage T4 3 0.8046
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8000
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.7981
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7977
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7963
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7951
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7883
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7853
Cytohesin-2 Q99418 CYH2_HUMAN Homo sapiens 3 0.7832
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 4 0.7829
Proto-oncogene tyrosine-protein kinase Src P12931 SRC_HUMAN Homo sapiens 3 0.7827
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7824
Alpha-1-acid glycoprotein 2 P19652 A1AG2_HUMAN Homo sapiens 3 0.7766
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7758
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7731
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.7729
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 4 0.7727
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 4 0.7726
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7721
Cytochrome P450 130 P9WPN5 CP130_MYCTU Mycobacterium tuberculosis 3 0.7713
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7702
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7700
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 4 0.7696
RNA polymerase sigma factor SigA Q5SKW1 Q5SKW1_THET8 Thermus thermophilus 3 0.7674
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7668
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7648
Bifunctional dihydrofolate reductase-thymidylate synthase D9N170 D9N170_PLAFA Plasmodium falciparum 4 0.7627
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7598
Tyrosine-protein kinase JAK3 P52333 JAK3_HUMAN Homo sapiens 3 0.7597
UDP-galactopyranose mutase Q48485 GLF1_KLEPN Klebsiella pneumoniae 3 0.7590
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7558
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7544
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7542
Cytochrome P450 2C19 P33261 CP2CJ_HUMAN Homo sapiens 3 0.7534
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.7527
Enoyl-ACP reductase Q9BJJ9 Q9BJJ9_PLAFA Plasmodium falciparum 3 0.7520
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7519
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.7519
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 4 0.7504
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7488
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7479
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7423
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7422
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7408
Bifunctional dihydrofolate reductase-thymidylate synthase O02604 DRTS_PLAVI Plasmodium vivax 3 0.7408
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 4 0.7392
Benzoylformate decarboxylase P20906 MDLC_PSEPU Pseudomonas putida 3 0.7387
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7369
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7366
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7344
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7329
Thyroxine-binding globulin P05543 THBG_HUMAN Homo sapiens 3 0.7311
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7301
Tubulin alpha chain D0VWZ0 D0VWZ0_SHEEP Ovis aries 3 0.7291
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7282
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 4 0.7272
Glycogen synthase Q9V2J8 Q9V2J8_PYRAB Pyrococcus abyssi 3 0.7269
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7262
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7248
Isoflavone 4'-O-methyltransferase Q29U70 I4OMT_MEDTR Medicago truncatula 4 0.7246
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7240
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7230
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7225
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7222
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7213
Bifunctional dihydrofolate reductase-thymidylate synthase O02604 DRTS_PLAVI Plasmodium vivax 4 0.7212
Hematopoietic prostaglandin D synthase O60760 HPGDS_HUMAN Homo sapiens 3 0.7211
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7208
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7193
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7192
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7189
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7183
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 4 0.7182
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7167
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7164
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7158
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7137
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 3 0.7131
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7129
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 4 0.7122
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 4 0.7113
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 3 0.7109
Prostaglandin reductase 3 Q8N4Q0 PTGR3_HUMAN Homo sapiens 3 0.7097
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7093
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7085
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7083
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7080
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7078
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7073
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7061
Tubulin alpha-1B chain P81947 TBA1B_BOVIN Bos taurus 3 0.7057
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7029
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7029
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7026
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 4 0.7024
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7024
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7015
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7000

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