Copareolatin 6,7-dimethyl ether - Compound Card

Copareolatin 6,7-dimethyl ether

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Copareolatin 6,7-dimethyl ether

Structure
Zoomed Structure
  • Family: Plantae - Rubiaceae
  • Kingdom: Plantae
  • Class: Anthraquinone
Canonical Smiles COc1cc2C(=O)c3c(O)c(OC)ccc3C(=O)c2c(c1OC)O
InChI InChI=1S/C17H14O7/c1-22-9-5-4-7-11(15(9)20)14(19)8-6-10(23-2)17(24-3)16(21)12(8)13(7)18/h4-6,20-21H,1-3H3
InChIKey JLVFBBOWGWFRFB-UHFFFAOYSA-N
Formula C17H14O7
HBA 7
HBD 2
MW 330.29
Rotatable Bonds 3
TPSA 102.29
LogP 1.9
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.18
Exact Mass 330.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Galium sinaicum Rubiaceae Plantae 25168

Showing of synonyms

  • El-Gamal A.A, Takeya K, et al. (1992). Anthraquinones from Galium sinaicum. Phytochemistry, 1992, 31(1), 355-360. [View]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3

Level: 0

Mol. Weight: 330.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.52
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.810
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.32

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.940
Plasma Protein Binding
59.06
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
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.210
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.580
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.400
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.000
Micronucleos
Toxic
NR-AhR
Toxic
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
3.210
Rat (Acute)
2.400
Rat (Chronic Oral)
3.140
Fathead Minnow
4.560
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
436.020
Hydration Free Energy
-8.960
Log(D) at pH=7.4
3.000
Log(P)
3.34
Log S
-6.39
Log(Vapor Pressure)
-7.01
Melting Point
200.33
pKa Acid
5.7
pKa Basic
2.06
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9482
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9311
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.9255
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9162
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.9113
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.9109
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9064
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8991
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8934
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8898
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8889
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8853
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8706
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8697
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8694
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8694
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8589
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8495
Tubulin alpha-1B chain P81947 TBA1B_BOVIN Bos taurus 4 0.8395
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8378
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8365
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.8260
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.8235
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8225
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 4 0.8208
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8164
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8146
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 3 0.8138
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8093
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8086
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8078
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.8077
Tubulin alpha-1B chain P81947 TBA1B_BOVIN Bos taurus 3 0.8029
Tubulin alpha chain D0VWZ0 D0VWZ0_SHEEP Ovis aries 3 0.8006
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7975
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 3 0.7933
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7813
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7801
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 4 0.7742
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7738
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7725
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7574
Putative ketoacyl reductase P16544 ACT3_STRCO Streptomyces coelicolor / M145) 3 0.7567
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 4 0.7563
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 3 0.7540
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7524
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7521
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7518
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7510
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7504
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.7486
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7475
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7463
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7459
Fatty acid-binding protein, intestinal P12104 FABPI_HUMAN Homo sapiens 3 0.7433
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7413
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7413
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7403
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7388
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7385
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7381
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7361
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 4 0.7346
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7331
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.7314
Enoyl-ACP reductase Q9BJJ9 Q9BJJ9_PLAFA Plasmodium falciparum 3 0.7307
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 2 0.7305
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7301
Focal adhesion kinase 1 Q00944 FAK1_CHICK Gallus gallus 3 0.7288
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 3 0.7236
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7208
Mitogen-activated protein kinase 10 P53779 MK10_HUMAN Homo sapiens 3 0.7208
Casein kinase I isoform gamma-3 Q9Y6M4 KC1G3_HUMAN Homo sapiens 3 0.7188
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7182
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7182
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 4 0.7163
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7132
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7128
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 4 0.7122
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 4 0.7120
Focal adhesion kinase 1 Q00944 FAK1_CHICK Gallus gallus 3 0.7117
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7110
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7109
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7107
Focal adhesion kinase 1 Q00944 FAK1_CHICK Gallus gallus 3 0.7098
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7082
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7082
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7077
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7050
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7043
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 3 0.7008

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