Acronyculatin U - Compound Card

Acronyculatin U

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Acronyculatin U

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Acetophenone
    • Subclass: Isoprenylated Acetophenone
Canonical Smiles COc1cc(O)c(c2c1C[C@@H](O)C(O2)(C)C)C(=O)C
InChI InChI=1S/C14H18O5/c1-7(15)12-9(16)6-10(18-4)8-5-11(17)14(2,3)19-13(8)12/h6,11,16-17H,5H2,1-4H3/t11-/m1/s1
InChIKey KDTQAVDTKSUHDJ-LLVKDONJSA-N
Formula C14H18O5
HBA 5
HBD 2
MW 266.29
Rotatable Bonds 2
TPSA 75.99
LogP 1.68
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 19
Formal Charge 0
Fraction CSP3 0.5
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: C1CCOc(c12)cccc2

Level: 0

Mol. Weight: 266.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.61
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.540
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.510
Plasma Protein Binding
38.02
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
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
8.760
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.670
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.230
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.540
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
1.880
Rat (Acute)
2.380
Rat (Chronic Oral)
2.070
Fathead Minnow
3.920
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
349.840
Hydration Free Energy
-10.200
Log(D) at pH=7.4
1.660
Log(P)
2.5
Log S
-2.48
Log(Vapor Pressure)
-5.64
Melting Point
136.57
pKa Acid
8.39
pKa Basic
4.49
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.9193
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8985
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8821
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8666
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.8550
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8494
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8385
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8224
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8161
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8108
Nitric oxide synthase 3 P29474 NOS3_HUMAN Homo sapiens 3 0.8080
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.8069
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8057
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.8039
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8017
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7971
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7906
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7761
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7697
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.7685
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7599
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7502
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7491
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7477
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7476
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7474
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7459
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7391
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7375
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7288
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7280
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7267
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7239
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7225
Peptidyl-prolyl cis-trans isomerase FKBP5 Q13451 FKBP5_HUMAN Homo sapiens 3 0.7191
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7171
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7162
Albumin P02768 ALBU_HUMAN Homo sapiens 4 0.7162
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A Q13946 PDE7A_HUMAN Homo sapiens 3 0.7130
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7121
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7104
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7098
D-mycarose 3-C-methyltransferase Q194Q4 Q194Q4_STRAA Streptomyces argillaceus 4 0.7086
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7070
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7069
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7061
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7059
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7014

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