Pandensenol B - Compound Card

Pandensenol B

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Pandensenol B

Structure
Zoomed Structure
  • 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

  • Maeda G, Gilissen PJ, et al. (2021). Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis. Journal of natural products,2021, 84(12), 3080-3089. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1C(=O)OC2C=CCCC2

Level: 1

Mol. Weight: 322.31 g/mol

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 322.31 g/mol

Structure

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

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