Engyodontiumone I - Compound Card

Engyodontiumone I

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Engyodontiumone I

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Chromone
Canonical Smiles C/C(=C\CCC(O)(C)C)/c1ccc(cc1O)C(=O)O
InChI InChI=1S/C15H20O4/c1-10(5-4-8-15(2,3)19)12-7-6-11(14(17)18)9-13(12)16/h5-7,9,16,19H,4,8H2,1-3H3,(H,17,18)/b10-5+
InChIKey YKESKAIEXRBSCH-BJMVGYQFSA-N
Formula C15H20O4
HBA 3
HBD 3
MW 264.32
Rotatable Bonds 5
TPSA 77.76
LogP 3.04
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 264.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aspergillus versicolor Trichocomaceae Fungi 46472

Showing of synonyms

  • Elsbaey M, Tanaka C, et al. (2019). New secondary metabolites from the mangrove endophytic fungus Aspergillus versicolor. Phytochemistry Letters,2019,32,70-76. [View]
Pubchem: 139586970
Nmrshiftdb2: 70012659

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 264.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.74
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.22

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.6
Plasma Protein Binding
52.89
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
7.09
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.0
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.84
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.25
Micronucleos
Safe
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
2.08
Rat (Acute)
2.02
Rat (Chronic Oral)
2.74
Fathead Minnow
4.0
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
332.69
Hydration Free Energy
-9.38
Log(D) at pH=7.4
0.17
Log(P)
2.95
Log S
-3.06
Log(Vapor Pressure)
-6.22
Melting Point
168.57
pKa Acid
7.03
pKa Basic
6.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 3 0.9331
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.9180
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9177
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.9123
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.9052
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.9052
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.9029
Carbonic anhydrase 4 Q64444 CAH4_MOUSE Mus musculus 3 0.8558
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8505
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8446
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8417
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8366
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.8364
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8317
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 3 0.8281
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8279
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 4 0.8236
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8227
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.8206
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8179
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8154
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8119
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 4 0.8106
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8037
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7993
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7977
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7975
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 3 0.7954
L-lactate dehydrogenase (cytochrome) P00175 CYB2_YEAST Saccharomyces cerevisiae 3 0.7935
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7911
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.7899
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.7879
Aromatic-amino-acid aminotransferase P95468 TYRB_PARDE Paracoccus denitrificans 3 0.7862
4-chlorobenzoyl CoA ligase Q8GN86 Q8GN86_9BURK Alcaligenes sp. AL3007 3 0.7828
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7828
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7823
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7822
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7819
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7808
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7801
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.7785
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7748
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7747
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7715
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7714
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 4 0.7704
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.7701
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7701
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.7699
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7681
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 3 0.7678
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 3 0.7672
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7641
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7634
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7623
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7615
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7596
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7595
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7593
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7582
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7552
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7549
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7545
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7529
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7509
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7507
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7481
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7469
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7466
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 3 0.7457
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7450
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7433
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7431
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7419
Nuclear receptor coactivator 2 Q15596 NCOA2_HUMAN Homo sapiens 3 0.7407
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7403
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7397
Glutamate receptor 3 P19492 GRIA3_RAT Rattus norvegicus 3 0.7390
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7379
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7377
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7373
Class 10 plant pathogenesis-related protein 2B Q9LLQ2 P102B_LUPLU Lupinus luteus 2 0.7359
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7354
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 2 0.7353
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7348
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7344
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 3 0.7322
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7321
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7317
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7303
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7302
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7294
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7275
3',5'-cyclic-AMP phosphodiesterase 4A P27815 PDE4A_HUMAN Homo sapiens 3 0.7255
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7246
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7240
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7230
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7226
Carboxyethyl-arginine beta-lactam-synthase P0DJQ7 BLS_STRCL Streptomyces clavuligerus 3 0.7220
Carbonic anhydrase 5A, mitochondrial P23589 CAH5A_MOUSE Mus musculus 3 0.7214
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7213
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 3 0.7211
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7204
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7198
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7190
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7185
Angiotensin-converting enzyme Q10714 ACE_DROME Drosophila melanogaster 2 0.7185
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7185
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.7179
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7173
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7165
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7163
Pyridoxal kinase P82197 PDXK_SHEEP Ovis aries 3 0.7153
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7153
L-methionine gamma-lyase P13254 MEGL_PSEPU Pseudomonas putida 3 0.7152
Casein kinase I isoform gamma-2 P78368 KC1G2_HUMAN Homo sapiens 3 0.7146
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7141
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7139
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7137
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7133
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7132
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7129
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7123
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7118
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7108
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7105
Egl nine homolog 1 Q9GZT9 EGLN1_HUMAN Homo sapiens 2 0.7105
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7102
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7097
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 3 0.7072
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7070
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7065
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7062
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Q13370 PDE3B_HUMAN Homo sapiens 3 0.7059
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7055
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7055
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7055
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7039
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7027
NTPase P4 Q94M05 Q94M05_9VIRU Pseudomonas phage phi12 3 0.7015
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7013
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7007
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 2 0.7006

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