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Dalbergiamide
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Ceramide
| Canonical Smiles | CCCCCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)[C@@H](CCCCCCCCCCCC/C=C/CCCC)O)CO)O)O |
|---|---|
| InChI | InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,37-40,43-46H,3-8,10,12-36H2,1-2H3,(H,42,47)/b11-9+/t37-,38+,39+,40-/m0/s1 |
| InChIKey | ALTXFRGQNQWTPP-YEXSSVHRSA-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 | Dalbergia boehmii | Leguminosae/Fabaceae | Plantae | 1237532 |
Showing of synonyms
Dalbergiamide
- Abdou J, Nyemb J, et al. (2022). A New Cytotoxic Ceramide from Dalbergia boehmii Taub. Stem Bark. Pharmacognosy Research,2022,14(4),442-445.. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.42
- 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
- 76.78
- 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
- -0.38
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.54
- 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
- 5.31
- 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
- -54983.34
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 3.84
- Fathead Minnow
- 84.73
- 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
- 3690.29
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.62
- Log(P)
- 14.25
- Log S
- -6.79
- Log(Vapor Pressure)
- -83.48
- Melting Point
- 79.91
- pKa Acid
- 8.21
- pKa Basic
- 5.15
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8998 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8740 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8714 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.8563 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8420 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8192 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.8081 |
| Beta-glucosidase A | Q08638 | BGLA_THEMA | Thermotoga maritima | 3 | 0.8054 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7683 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7267 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7263 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7259 |
| Peptide deformylase | Q9I7A8 | DEF_PSEAE | Pseudomonas aeruginosa | 4 | 0.7257 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7156 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 3 | 0.7093 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.7059 |