Forsskamide - Compound Card

Forsskamide

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Forsskamide

Structure
Zoomed Structure
  • Family: Plantae - Anacardiaceae
  • Kingdom: Plantae
  • Class: Peptide
    • Subclass: Ceramide
Canonical Smiles CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@H](CCCCCCCCC/C=C/CCCCCCCCCC)O)CO)O)O
InChI InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h19-20,37-40,43-46H,3-18,21-36H2,1-2H3,(H,42,47)/b20-19+/t37-,38+,39-,40-/m0/s1
InChIKey NYMPMCUSPNKBJI-CDRMAQEISA-N
Formula C41H81NO5
HBA 5
HBD 5
MW 668.1
Rotatable Bonds 37
TPSA 110.02
LogP 10.24
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 47
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 667.61
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Lannea schimperi Anacardiaceae Plantae 1899192

Showing of synonyms

  • Nguemo RT, Mbouangouere R, et al. (2022). A new ceramide from the leaves of Lannea schimperi (Hochst. ex A.Rich.) Engl.. Natural product research,2022, 36(2), 515-522. [View] [PubMed]
Pubchem: 171120199

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.43
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.9
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
27.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.73
Plasma Protein Binding
76.0
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
Inhibitor

Excretion

Clearance
-0.43
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.5
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.01
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.33
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
-54983.29
Rat (Acute)
2.06
Rat (Chronic Oral)
3.83
Fathead Minnow
84.76
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
3715.04
Hydration Free Energy
-2.92
Log(D) at pH=7.4
5.54
Log(P)
13.95
Log S
-6.78
Log(Vapor Pressure)
-82.91
Melting Point
82.43
pKa Acid
8.27
pKa Basic
5.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9010
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9010
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8986
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8986
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8922
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8922
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8697
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8697
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8589
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8589
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8575
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8575
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8522
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8522
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8511
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8511
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8476
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8476
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.8285
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.8285
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.8247
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.8247
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8032
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8032
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7988
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 4 0.7988
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.7717
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.7717
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7663
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7663
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7653
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7653
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7643
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7643
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7506
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7506
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7503
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 4 0.7503
Actin, alpha skeletal muscle P68134 ACTS_MOUSE Mus musculus 4 0.7349
Actin, alpha skeletal muscle P68134 ACTS_MOUSE Mus musculus 4 0.7349
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7331
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7331
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7329
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7329
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7286
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7286
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7247
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7247
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7226
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7226
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.7212
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.7212
Procathepsin L P07711 CATL1_HUMAN Homo sapiens 4 0.7118
Procathepsin L P07711 CATL1_HUMAN Homo sapiens 4 0.7118
Beta-amylase P16098 AMYB_HORVU Hordeum vulgare 4 0.7089
Beta-amylase P16098 AMYB_HORVU Hordeum vulgare 4 0.7089
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7054
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7054
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7039
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.7039
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7027
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7027
Replicase polyprotein 1ab P0C6X7 R1AB_CVHSA Human SARS coronavirus 4 0.7016
Replicase polyprotein 1ab P0C6X7 R1AB_CVHSA Human SARS coronavirus 4 0.7016
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7010
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7010

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