Corynesidone B - Compound Card

Corynesidone B

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Corynesidone B

Structure
Zoomed Structure
  • Family: Fungi - Chaetomiaceae
  • Kingdom: Fungi
  • Class: Depsidone
Canonical Smiles COc1cc(C)c2c(c1)Oc1c(C)cc(cc1OC2=O)O
InChI InChI=1S/C16H14O5/c1-8-5-11(19-3)7-12-14(8)16(18)21-13-6-10(17)4-9(2)15(13)20-12/h4-7,17H,1-3H3
InChIKey NHJFQJGSTGROSD-UHFFFAOYSA-N
Formula C16H14O5
HBA 5
HBD 1
MW 286.28
Rotatable Bonds 1
TPSA 64.99
LogP 3.34
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.19
Exact Mass 286.08
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: 102508390

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)Oc3c(OC2=O)cccc3

Level: 0

Mol. Weight: 286.28 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.570
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.470
Plasma Protein Binding
69.12
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.890
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.250
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.770
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.030
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
Safe
T. Pyriformis
5.080
Rat (Acute)
2.080
Rat (Chronic Oral)
1.870
Fathead Minnow
4.700
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
400.660
Hydration Free Energy
-7.480
Log(D) at pH=7.4
3.790
Log(P)
3.93
Log S
-4.92
Log(Vapor Pressure)
-6.88
Melting Point
179.28
pKa Acid
8.3
pKa Basic
2.15
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9370
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.9347
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9258
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.9244
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.9230
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9124
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.9092
Hepatocyte growth factor receptor P08581 MET_HUMAN Homo sapiens 4 0.8978
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8804
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.8515
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8475
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8377
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8357
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8322
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8322
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8126
Proliferating cell nuclear antigen P12004 PCNA_HUMAN Homo sapiens 3 0.8124
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.8085
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.8070
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.8063
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8043
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.8033
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.8014
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 4 0.7961
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7960
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7942
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7892
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7836
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 3 0.7739
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7720
Putative ketoacyl reductase P16544 ACT3_STRCO Streptomyces coelicolor / M145) 3 0.7717
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7706
Serine/threonine-protein kinase PLK2 Q9NYY3 PLK2_HUMAN Homo sapiens 3 0.7667
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7629
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7621
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7611
Bromodomain testis-specific protein Q58F21 BRDT_HUMAN Homo sapiens 3 0.7601
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7560
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7547
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7536
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7507
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7503
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7502
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7501
Serine/threonine-protein kinase PLK2 Q9NYY3 PLK2_HUMAN Homo sapiens 3 0.7497
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7495
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 4 0.7466
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7410
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7387
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7359
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7347
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7336
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 2 0.7319
11-beta-hydroxysteroid dehydrogenase 1 Q6QLL4 DHI1_CAVPO Cavia porcellus 3 0.7312
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7310
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7302
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 4 0.7283
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7283
Abscisic acid receptor PYL1 Q8VZS8 PYL1_ARATH Arabidopsis thaliana 3 0.7282
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7278
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7270
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7270
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 3 0.7268
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7265
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 3 0.7262
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7256
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7250
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.7247
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7234
Virulence sensor histidine kinase PhoQ P0DM80 PHOQ_SALTY Salmonella typhimurium 3 0.7230
Cytochrome P450 2C8 P10632 CP2C8_HUMAN Homo sapiens 3 0.7204
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7186
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7184
Actin-related protein 3 P61157 ARP3_BOVIN Bos taurus 3 0.7176
Dihydrofolate reductase P00374 DYR_HUMAN Homo sapiens 3 0.7163
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7160
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7147
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 2 0.7141
cAMP-dependent protein kinase catalytic subunit alpha P17612 KAPCA_HUMAN Homo sapiens 3 0.7131
Peroxisome proliferator-activated receptor alpha Q07869 PPARA_HUMAN Homo sapiens 3 0.7114
Cytohesin-2 Q99418 CYH2_HUMAN Homo sapiens 4 0.7104
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7092
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7076
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7070
Methylmalonyl-CoA decarboxylase P52045 SCPB_ECOLI Escherichia coli 3 0.7066
Nitroreductase domain-containing protein Q8DW21 Q8DW21_STRMU Streptococcus mutans serotype c 3 0.7065
Proto-oncogene tyrosine-protein kinase Src P12931 SRC_HUMAN Homo sapiens 3 0.7060
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7047
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7045
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 3 0.7042
Actin-related protein 3 P61157 ARP3_BOVIN Bos taurus 3 0.7022
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7010

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