1,2-tridecanediol-1-O-alpha-L-arabinofuranoside - Compound Card

1,2-tridecanediol-1-O-alpha-L-arabinofuranoside

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1,2-tridecanediol-1-O-alpha-L-arabinofuranoside

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Fatty Alcohol
    • Subclass: Fatty Alcohol Glycoside
Canonical Smiles CCCCCCCCCCCC(CO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O
InChI InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(20)13-23-18-17(22)16(21)15(12-19)24-18/h14-22H,2-13H2,1H3/t14?,15-,16-,17+,18+/m0/s1
InChIKey MDXRRQXOYKUOFR-GUMUBFQMSA-N
Formula C18H36O6
HBA 6
HBD 4
MW 348.48
Rotatable Bonds 14
TPSA 99.38
LogP 1.72
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 348.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Commiphora merkeri Burseraceae Plantae 1173010

Showing of synonyms

  • Samwel B, Innocent E, et al. (2022). Two mosquito larvicidal arabinofuranosidetridecanol from Commiphora merkeri exudate. Natural product research, 2022, 36(11), 2821–2829. [View]

No compound-protein relationship available.

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 348.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.25
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.32
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.11
Plasma Protein Binding
67.4
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
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
3.33
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.76
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.03
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.14
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
0.67
Rat (Acute)
1.24
Rat (Chronic Oral)
2.98
Fathead Minnow
3.34
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
418.73
Hydration Free Energy
-15.66
Log(D) at pH=7.4
2.69
Log(P)
3.56
Log S
-3.28
Log(Vapor Pressure)
-9.86
Melting Point
92.18
pKa Acid
7.98
pKa Basic
4.78
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.9407
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9145
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8894
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8802
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8643
Isoleucine--tRNA ligase P56690 SYI_THET8 Thermus thermophilus 3 0.8594
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.8358
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8154
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8111
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8104
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8015
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7926
Reaction center protein L chain P0C0Y8 RCEL_RHOSH Rhodobacter sphaeroides 3 0.7916
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.7868
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7826
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7688
Catechol O-methyltransferase P22734 COMT_RAT Rattus norvegicus 3 0.7644
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7602
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7539
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7497
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7493
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.7398
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7396
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7203
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7157
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7142
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7098
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7096
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7090
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7081
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7069

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