4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane) - Compound Card

4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane)

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4-{[tricycle(3.2.1.11,3)non-8-yl] methoxy carbonyl benzene-1,3-dicarboxylic acid} (2,4,5,6,7, 8, 9 heptaoxa, 3-ethoxy, 5,6,7,9-tetramethyl unidecane)

Structure
Zoomed Structure
  • Family: Monera - Streptomycetaceae
  • Kingdom: Monera
  • Class: Acetal
    • Subclass: Polyacetal Tricyclononane
Canonical Smiles CCOC(OC(C1C2CC(C3(C2)CC1C3)COC(=O)c1c(cccc1C(=O)O)C(=O)O)OC(OC(OC(OCC(OCC)OCC)C)C)C)C
InChI InChI=1S/C36H54O14/c1-8-42-20(4)49-35(50-23(7)48-22(6)47-21(5)45-19-29(43-9-2)44-10-3)30-24-14-26(36(15-24)16-25(30)17-36)18-46-34(41)31-27(32(37)38)12-11-13-28(31)33(39)40/h11-13,20-26,29-30,35H,8-10,14-19H2,1-7H3,(H,37,38)(H,39,40)
InChIKey DTJVZZGHDFPLKZ-UHFFFAOYSA-N
Formula C36H54O14
HBA 12
HBD 2
MW 710.81
Rotatable Bonds 23
TPSA 174.74
LogP 5.52
Number Rings 5
Number Aromatic Rings 1
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.75
Exact Mass 710.35
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Streptomyces toxytricini Streptomycetaceae Monera 67369

Showing of synonyms

  • Abdel Azeiz A.Z, Hanafi D.K, et al. (2016). Identifcation of a new antifungal oligoacetal derivative produced by Streptomyces toxytricini against Candida albicans. Natural product research, 2016, 30(16), 1816-23. [View] [PubMed]
Pubchem: 139584596
Nmrshiftdb2: 70109163

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OCC2CC(C3)CC(CC234)C4

Level: 1

Mol. Weight: 710.81 g/mol

Structure

SMILES: C123CC(C1)CC(C2)CC3

Level: 0

Mol. Weight: 710.81 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 710.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.52
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.94
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
139.12

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.97
Plasma Protein Binding
57.21
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.75
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.61
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.24
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.97
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-256847.39
Rat (Acute)
2.32
Rat (Chronic Oral)
4.24
Fathead Minnow
336.04
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
24010.19
Hydration Free Energy
-2.92
Log(D) at pH=7.4
1.53
Log(P)
4.43
Log S
-3.52
Log(Vapor Pressure)
-839.38
Melting Point
123.35
pKa Acid
3.3
pKa Basic
4.55

No predicted protein targets found for this compound.

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