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Pandensenol B
- Family: Plantae - Annonaceae
- Kingdom: Plantae
-
Class: Cycloalkene
- Subclass: Seco-Cyclohexene Derivative
Canonical Smiles | O[C@@H]1[C@@H](O)C=C[C@H]([C@@]1(O)COC(=O)C)OC(=O)c1ccccc1 |
---|---|
InChI | InChI=1S/C16H18O7/c1-10(17)22-9-16(21)13(8-7-12(18)14(16)19)23-15(20)11-5-3-2-4-6-11/h2-8,12-14,18-19,21H,9H2,1H3/t12-,13+,14+,16-/m0/s1 |
InChIKey | HAEQMEHQWGQTIZ-NHIYQJMISA-N |
Formula | C16H18O7 |
HBA | 7 |
HBD | 3 |
MW | 322.31 |
Rotatable Bonds | 4 |
TPSA | 113.29 |
LogP | -0.2 |
Number Rings | 2 |
Number Aromatic Rings | 1 |
Heavy Atom Count | 23 |
Formal Charge | 0 |
Fraction CSP3 | 0.38 |
Exact Mass | 322.11 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Uvaria pandensis | Annonaceae | Plantae | 673193 |
Showing of synonyms
Pandensenol B
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2C=CCCC2
Level: 1
Mol. Weight: 322.31 g/mol
SMILES: C1=CCCCC1
Level: 0
Mol. Weight: 322.31 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 322.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.46
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.31
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.46
- Plasma Protein Binding
- 56.69
- 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
- 5.55
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.91
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.42
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.83
- 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
- -1.18
- Rat (Acute)
- 2.04
- Rat (Chronic Oral)
- 3.02
- Fathead Minnow
- 4.08
- 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
- 367.71
- Hydration Free Energy
- -12.44
- Log(D) at pH=7.4
- 0.52
- Log(P)
- 0.54
- Log S
- -2.14
- Log(Vapor Pressure)
- -8.37
- Melting Point
- 154.53
- pKa Acid
- 5.64
- pKa Basic
- 2.33
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Flavin-dependent monooxygenase | Q93L51 | TETX_BACT4 | Bacteroides thetaiotaomicron | 3 | 0.9057 |
Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 3 | 0.8796 |
3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8672 |
Tetracycline repressor protein class D | P0ACT4 | TETR4_ECOLX | Escherichia coli | 3 | 0.8318 |
Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 3 | 0.8045 |
Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.7933 |
Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 3 | 0.7918 |
Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7596 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7517 |
Chymotrypsinogen A | P00766 | CTRA_BOVIN | Bos taurus | 3 | 0.7436 |
Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 4 | 0.7433 |
Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7400 |
NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 2 | 0.7367 |
Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 3 | 0.7222 |
Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 2 | 0.7209 |
Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7190 |
Ras-related protein Ral-B | P11234 | RALB_HUMAN | Homo sapiens | 2 | 0.7140 |
Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 2 | 0.7125 |
5-methylthioadenosine/S-adenosylhomocysteine deaminase | Q7NZ90 | Q7NZ90_CHRVO | Chromobacterium violaceum | 3 | 0.7106 |
Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7102 |
Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7087 |
CCA-adding enzyme | O28126 | CCA_ARCFU | Archaeoglobus fulgidus | 2 | 0.7062 |
Pheromone-binding protein ASP1 | Q9U9J6 | Q9U9J6_APIME | Apis mellifera | 2 | 0.7039 |
N-terminal acetyltransferase A complex subunit NAT1 | P12945 | NAT1_YEAST | Saccharomyces cerevisiae | 2 | 0.7012 |