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Droogmansiamide
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Ceramide
| Canonical Smiles | CCCCCCCCCCCCCCC(C(=O)NC(C(C(CCCCCCCCCCCCCC/C=C/CCCC)O)O)CO)O |
|---|---|
| InChI | InChI=1S/C40H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-37(43)39(45)36(35-42)41-40(46)38(44)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h9,11,36-39,42-45H,3-8,10,12-35H2,1-2H3,(H,41,46)/b11-9+ |
| InChIKey | VBCCWCSUISKWDH-PKNBQFBNSA-N |
| Formula | C40H79NO5 |
| HBA | 5 |
| HBD | 5 |
| MW | 654.07 |
| Rotatable Bonds | 36 |
| TPSA | 110.02 |
| LogP | 9.85 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 653.6 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Erythrina droogmansiana | Leguminosae/Fabaceae | Plantae | 2803568 |
Showing of synonyms
Droogmansiamide
- Talla E, Yaya GAJ, et al. (2016). Chemical constituents from Erythrina droogmansiana (Fabaceae), radical scavenging and antibacterial potential of some extracts and compounds. NPAIJ,2016, 12(1), 012-020. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.45
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.89
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 15.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.77
- Plasma Protein Binding
- 46.44
- 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
- -0.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.21
- 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
- -33801.47
- Rat (Acute)
- 2.0
- Rat (Chronic Oral)
- 3.86
- Fathead Minnow
- 60.89
- 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
- 1395.38
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.23
- Log(P)
- 13.67
- Log S
- -6.69
- Log(Vapor Pressure)
- -28.61
- Melting Point
- 85.21
- pKa Acid
- 8.44
- pKa Basic
- 5.17
| 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 | 0.9075 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8891 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8871 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8754 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 3 | 0.8328 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8272 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8199 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8140 |
| Isoleucine--tRNA ligase | P56690 | SYI_THET8 | Thermus thermophilus | 3 | 0.8120 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8109 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.8063 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.7980 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7934 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7831 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7825 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7778 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.7741 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7667 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7610 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7594 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7504 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7481 |
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.7392 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7380 |
| Actin, alpha skeletal muscle | P68134 | ACTS_MOUSE | Mus musculus | 4 | 0.7370 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7218 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.7122 |
| Beta-glucosidase A | Q08638 | BGLA_THEMA | Thermotoga maritima | 3 | 0.7107 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7064 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.7054 |
| Beta-amylase | P16098 | AMYB_HORVU | Hordeum vulgare | 4 | 0.7049 |
| Beta-glucosidase | Q8T0W7 | Q8T0W7_9NEOP | Neotermes koshunensis | 3 | 0.7036 |