Polyanthadepsidone A - Compound Card

Polyanthadepsidone A

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Polyanthadepsidone A

Structure
Zoomed Structure
  • Family: Plantae - Guttiferae
  • Kingdom: Plantae
  • Class: Xanthone
Canonical Smiles COc1c(O)c2Oc3c(C(=O)Oc2c(c1C)O)c(C)c(c(c3C)O)C
InChI InChI=1S/C18H18O7/c1-6-7(2)11(19)8(3)14-10(6)18(22)25-16-12(20)9(4)15(23-5)13(21)17(16)24-14/h19-21H,1-5H3
InChIKey PGIKGMAABOAESW-UHFFFAOYSA-N
Formula C18H18O7
HBA 7
HBD 3
MW 346.34
Rotatable Bonds 1
TPSA 105.45
LogP 3.37
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.28
Exact Mass 346.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Garcinia polyantha Guttiferae Plantae 469941

Showing of synonyms

  • Lannang AM, Sema DK, et al. (2018). A new depsidone derivative from the leaves of Garcinia polyantha.. Natural product research,2018, 32(9), 1033-1038. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)Oc3c(OC2=O)cccc3

Level: 0

Mol. Weight: 346.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.9
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.790
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.080
Plasma Protein Binding
66.78
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
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
12.340
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.580
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.980
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.650
Micronucleos
Toxic
NR-AhR
Toxic
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
4.000
Rat (Acute)
2.350
Rat (Chronic Oral)
2.550
Fathead Minnow
4.600
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
443.010
Hydration Free Energy
-7.250
Log(D) at pH=7.4
3.420
Log(P)
3.82
Log S
-5.16
Log(Vapor Pressure)
-7.24
Melting Point
202.76
pKa Acid
6.71
pKa Basic
3.77
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8983
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8978
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8770
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 4 0.8621
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8588
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.8222
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8205
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8167
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8164
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.8152
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8151
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8026
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8002
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7973
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7952
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7808
Hepatocyte growth factor receptor P08581 MET_HUMAN Homo sapiens 4 0.7716
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7702
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7645
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 4 0.7630
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 4 0.7626
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7458
Nitroreductase domain-containing protein Q8DW21 Q8DW21_STRMU Streptococcus mutans serotype c 3 0.7430
Aldo-keto reductase family 1 member B1 P80276 ALDR_PIG Sus scrofa 3 0.7401
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7400
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7394
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 3 0.7361
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 3 0.7314
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7302
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7261
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7243
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7213
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7168
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 4 0.7158
TDP-4-oxo-6-deoxy-alpha-D-glucose-3,4-oxoisomerase Q6T1W8 FDTA_ANETH Aneurinibacillus thermoaerophilus 3 0.7143
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7124
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7109
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7106
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7096
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7068
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7063
Aldehyde dehydrogenase, dimeric NADP-preferring P30838 AL3A1_HUMAN Homo sapiens 3 0.7063
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 4 0.7052
Alcohol dehydrogenase E chain P00327 ADH1E_HORSE Equus caballus 3 0.7028

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