3,5-diacetoxy-benzylalcohol - Compound Card

3,5-diacetoxy-benzylalcohol

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3,5-diacetoxy-benzylalcohol

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles OCc1cc(OC(=O)C)cc(c1)OC(=O)C
InChI InChI=1S/C11H12O5/c1-7(13)15-10-3-9(6-12)4-11(5-10)16-8(2)14/h3-5,12H,6H2,1-2H3
InChIKey PUAUSAWAPPDYMM-UHFFFAOYSA-N
Formula C11H12O5
HBA 5
HBD 1
MW 224.21
Rotatable Bonds 3
TPSA 72.83
LogP 1.03
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.27
Exact Mass 224.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
Pubchem: 587665

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 224.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.47
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.11
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.09

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.31
Plasma Protein Binding
-2.23
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-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
7.32
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.86
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.52
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.48
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
2.11
Rat (Acute)
1.96
Rat (Chronic Oral)
2.18
Fathead Minnow
3.95
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
309.74
Hydration Free Energy
-9.33
Log(D) at pH=7.4
0.49
Log(P)
0.55
Log S
-1.46
Log(Vapor Pressure)
-4.93
Melting Point
91.8
pKa Acid
9.72
pKa Basic
3.47
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 0.9070
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.9057
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9034
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8997
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8957
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8937
NADPH-dependent 7-cyano-7-deazaguanine reductase Q9KTK0 QUEF_VIBCH Vibrio cholerae serotype O1 3 0.8761
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8668
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8652
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8634
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8480
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8425
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8416
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8376
tRNA-guanine(15) transglycosylase O58843 ATGT_PYRHO Pyrococcus horikoshii 3 0.8365
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8304
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8302
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8240
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8238
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 4 0.8226
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.8176
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7959
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7902
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7829
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7801
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7788
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7736
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7718
Glutamate receptor 3 P19492 GRIA3_RAT Rattus norvegicus 3 0.7679
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7638
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7617
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7566
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7533
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7530
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 2 0.7523
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 3 0.7488
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7442
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7430
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7428
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7405
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7400
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7389
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7369
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7361
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7355
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7342
Cytochrome b-c1 complex subunit 1, mitochondrial P31800 QCR1_BOVIN Bos taurus 3 0.7333
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7333
uroporphyrinogen-III C-methyltransferase P95417 P95417_PSEAI Pseudomonas aeruginosa 3 0.7270
Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640 Q9CCZ4 Y2640_MYCLE Mycobacterium leprae 3 0.7261
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7261
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7261
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7244
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7239
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7231
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7206
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7194
Methylmalonyl-CoA decarboxylase P52045 SCPB_ECOLI Escherichia coli 3 0.7190
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7190
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7183
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7156
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7143
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7141
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7128
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 3 0.7122
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 2 0.7118
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7115
Glutamate receptor 3 P19492 GRIA3_RAT Rattus norvegicus 3 0.7069
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7069
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase P62617 ISPF_ECOLI Escherichia coli 3 0.7060
tRNA (adenine(9)-N1)-methyltransferase Q4J894 TRM10_SULAC Sulfolobus acidocaldarius 3 0.7051
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 3 0.7048
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7045
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7042
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7040
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7021
histone deacetylase A5H660 A5H660_SCHMA Schistosoma mansoni 3 0.7016

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