Parinaramide - Compound Card

Parinaramide

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Parinaramide

Structure
Zoomed Structure
  • Family: Plantae - Chrysobalanaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Biflavone
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCC/C=C/CCCCCC)O)O)CO)O
InChI InChI=1S/C49H97NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-47(53)49(55)50-45(44-51)48(54)46(52)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h14,16,45-48,51-54H,3-13,15,17-44H2,1-2H3,(H,50,55)/b16-14+/t45-,46+,47+,48-/m0/s1
InChIKey ZYLPXKXRAHQMKQ-NZDZUHRFSA-N
Formula C49H97NO5
HBA 5
HBD 5
MW 780.32
Rotatable Bonds 45
TPSA 110.02
LogP 13.36
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 55
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 779.74
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Parinari hypochrysea Chrysobalanaceae Plantae 82156

Showing of synonyms

  • Adjapmoh M, Toze F, et al. (2016). A new ceramide and biflavonoid from the leaves of Parinari hypochrysea (Chrysobalanaceae).. Natural Product Communications, 2016, 11(5), 615-620. [View] [PubMed]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.39
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
6.08
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
1473.18

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
2.17
Plasma Protein Binding
81.57
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
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
0.6
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-35.95
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.02
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.24
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
-2679413.47
Rat (Acute)
2.04
Rat (Chronic Oral)
4.23
Fathead Minnow
3390.09
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
299555.1
Hydration Free Energy
-2.92
Log(D) at pH=7.4
6.98
Log(P)
18.44
Log S
-7.54
Log(Vapor Pressure)
-9746.78
Melting Point
97.86
pKa Acid
-28.59
pKa Basic
5.05
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8964
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8883
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8703
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8368
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8130
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.7794
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.7694
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7650
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7453
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7277
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7268
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7248
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7094
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7076

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