Acronyculatin T - Compound Card

Acronyculatin T

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Acronyculatin T

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Acetophenone
    • Subclass: Isoprenylated Acetophenone
Canonical Smiles COc1cc(O)c(c(c1C[C@@H](C(=C)C)O)O)C(=O)C
InChI InChI=1S/C14H18O5/c1-7(2)10(16)5-9-12(19-4)6-11(17)13(8(3)15)14(9)18/h6,10,16-18H,1,5H2,2-4H3/t10-/m0/s1
InChIKey UMDPXVZXGPNZOS-JTQLQIEISA-N
Formula C14H18O5
HBA 5
HBD 3
MW 266.29
Rotatable Bonds 5
TPSA 86.99
LogP 1.79
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 266.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Mallotus oppositifolius Euphorbiaceae Plantae 396489

Showing of synonyms

  • Tchangoue YAN, Tchamgoue J, et al. (2020). Antibacterial phloroglucinols derivatives from the leaves of Mallotus oppositifolius (Geisler) Müll. Arg. (Euphorbiaceae).. Fitoterapia,2020, 142, 104527. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 266.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.7
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.720
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.9

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.490
Plasma Protein Binding
35.51
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
10.720
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.230
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.170
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.580
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
0.920
Rat (Acute)
2.290
Rat (Chronic Oral)
2.800
Fathead Minnow
4.010
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
353.160
Hydration Free Energy
-11.670
Log(D) at pH=7.4
1.320
Log(P)
2.41
Log S
-3.23
Log(Vapor Pressure)
-5.66
Melting Point
115.73
pKa Acid
7.42
pKa Basic
5.17
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9384
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.9344
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9227
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9046
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9019
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9002
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8970
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8919
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.8839
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8765
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8747
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8746
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8739
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.8712
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.8548
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.8468
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8432
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8423
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.8390
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 3 0.8348
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8331
17-beta-hydroxysteroid dehydrogenase 14 Q9BPX1 DHB14_HUMAN Homo sapiens 3 0.8280
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.8243
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8195
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.8171
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.8169
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8157
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8100
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8071
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8071
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8050
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8044
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8038
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.8004
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8003
Purine nucleoside phosphorylase B9JYS2 B9JYS2_AGRVS Agrobacterium vitis 4 0.7999
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7992
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7969
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7945
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7905
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 3 0.7899
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7871
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7865
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7800
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7788
Odorant binding protein ASP1 Q8WRW5 Q8WRW5_APIME Apis mellifera 3 0.7776
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7739
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7720
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7717
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7710
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7704
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7685
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7684
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7655
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7634
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.7632
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7628
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7609
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7609
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7602
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7599
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7575
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7567
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7561
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7556
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7540
orotidine-5'-phosphate decarboxylase Q8T6J6 Q8T6J6_PLAFA Plasmodium falciparum 4 0.7530
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7509
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7507
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7504
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7503
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7494
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7469
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7458
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.7432
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 4 0.7419
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7417
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7415
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7409
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7381
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7380
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7371
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7365
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7349
Uridine phosphorylase Q5XA29 Q5XA29_STRP6 Streptococcus pyogenes serotype M6 3 0.7342
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7332
Rifampin ADP-ribosyl transferase A0QRS5 A0QRS5_MYCS2 Mycolicibacterium smegmatis155) 3 0.7320
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7319
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7312
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7303
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7258
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7255
Sepiapterin reductase Q64105 SPRE_MOUSE Mus musculus 3 0.7253
D-mycarose 3-C-methyltransferase Q194Q4 Q194Q4_STRAA Streptomyces argillaceus 4 0.7251
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.7250
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7246
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7240
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7230
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7230
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7225
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7201
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7191
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7179
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7174
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7160
Purine nucleoside phosphorylase Q9BMI9 Q9BMI9_SCHMA Schistosoma mansoni 4 0.7155
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7150
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7137
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7132
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7123
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7116
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7109
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7094
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7094
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7090
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 2 0.7090
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7077
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 4 0.7071
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7069
SRSF protein kinase 1 Q96SB4 SRPK1_HUMAN Homo sapiens 3 0.7068
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7065
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7062
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 3 0.7049
Beta-amylase P16098 AMYB_HORVU Hordeum vulgare 4 0.7043
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7032
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7028
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 2 0.7019
RNA polymerase sigma factor SigA Q5SKW1 Q5SKW1_THET8 Thermus thermophilus 2 0.7015
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7001

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