Peplidiforone D - Compound Card

Peplidiforone D

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Peplidiforone D

Structure
Zoomed Structure
  • Family: Plantae - Hypericaceae
  • Kingdom: Plantae
  • Class: Phenyl Polyketide
    • Subclass: Polyketide Derivative
Canonical Smiles CCC(=O)OC(=O)c1ccccc1
InChI InChI=1S/C10H10O3/c1-2-9(11)13-10(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey KZTMCBOPTQHICJ-UHFFFAOYSA-N
Formula C10H10O3
HBA 3
HBD 0
MW 178.19
Rotatable Bonds 2
TPSA 43.37
LogP 1.78
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.2
Exact Mass 178.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hypericum peplidifolium Hypericaceae Plantae 1321341

Showing of synonyms

  • Fobofou SA, Harmon CR, et al. (2016). Prenylated phenyl polyketides and acylphloroglucinols from Hypericum peplidifolium.. Phytochemistry,2016, 124, 108-113. [View] [PubMed]
Pubchem: 11961

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 178.19 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.25
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.14
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.3
Plasma Protein Binding
16.56
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.89
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.71
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.37
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.73
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
2.9
Rat (Acute)
1.71
Rat (Chronic Oral)
2.25
Fathead Minnow
4.0
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
244.75
Hydration Free Energy
-4.63
Log(D) at pH=7.4
2.09
Log(P)
1.93
Log S
-2.31
Log(Vapor Pressure)
-1.8
Melting Point
0.08
pKa Acid
10.59
pKa Basic
3.29
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.9447
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.8070
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.8054
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8045
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7957
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7874
Multidrug transporter MdfA P0AEY8 MDFA_ECOLI Escherichia coli 3 0.7757
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7755
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7661
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.7642
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7639
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7551
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7515
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7483
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7418
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7415
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7403
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7335
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7322
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.7304
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7297
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7289
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.7287
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7282
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7270
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7250
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7245
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7225
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7219
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7203
Plasma membrane ATPase Q42932 Q42932_NICPL Nicotiana plumbaginifolia 2 0.7197
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7187
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7173
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7170
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7136
Single-stranded-DNA-specific exonuclease RecJ D0EM60 D0EM60_DEIRD Deinococcus radiodurans 2 0.7087
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7061
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 2 0.7060

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