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Newbouldiamide
- Family: Plantae - Bignoniaceae
- Kingdom: Plantae
- Class: Ceramide
| Canonical Smiles | CCCCCCCCCCCCCCCCCCCC(C(C(C(NC(=O)CCCCCCCCCCCCCCCCC)CO)O)O)O |
|---|---|
| InChI | InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)42(48)41(47)38(37-44)43-40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h38-39,41-42,44-45,47-48H,3-37H2,1-2H3,(H,43,46) |
| InChIKey | VVGIYYKRAMHVLU-UHFFFAOYSA-N |
| Formula | C42H85NO5 |
| HBA | 5 |
| HBD | 5 |
| MW | 684.14 |
| Rotatable Bonds | 39 |
| TPSA | 110.02 |
| LogP | 10.85 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.98 |
| Exact Mass | 683.64 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Newbouldia laevis | Bignoniaceae | Plantae | 211924 |
| 2 | Newbouldia laevis | Bignoniaceae | Plantae | 211924 |
| 3 | Newbouldia laevis | Bignoniaceae | Plantae | 211924 |
Showing of synonyms
Newbouldiamide
- Kuete V, Eyong KO, et al. (2007). Antimicrobial activity of the methanolic extract and of the chemical constituents isolated from Newbouldia laevis. Die Pharmazie - An International Journal of Pharmaceutical Sciences, 2007, 62(7), 552-556. [View]
- Eyong KO, Folefoc GN, et al. (2006). Newbouldiaquinone A: A naphthoquinone-anthraquinone ether coupled pigment, as a potential antimicrobial and antimalarial agent from Newbouldia laevis.. Phytochemistry,2006, 67(6), 605-609. [View] [PubMed]
- Eyong KO, Krohn K, et al. (2005). Newbouldiaquinone and newbouldiamide: a new naphthoquinone-anthraquinone coupled pigment and a new ceramide from Newbouldia laevis.. Chemical & pharmaceutical bulletin,2005, 53(6), 616-619. [View] [PubMed]
Pubchem:
11354458
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.51
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 46.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 2.1
- Plasma Protein Binding
- 54.22
- 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
- -0.14
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.79
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.45
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.2
- 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
- -88810.76
- Rat (Acute)
- 2.03
- Rat (Chronic Oral)
- 3.98
- Fathead Minnow
- 126.49
- 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
- 7540.49
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 5.87
- Log(P)
- 15.35
- Log S
- -7.37
- Log(Vapor Pressure)
- -201.03
- Melting Point
- 114.9
- pKa Acid
- 8.99
- pKa Basic
- 5.67
| 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 | 0.9057 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.9002 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8876 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8827 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8724 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8579 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8495 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8390 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8373 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.8353 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8301 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.8282 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.8273 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.7917 |
| Xylose isomerase | P12070 | XYLA_ARTS7 | Arthrobacter sp | 4 | 0.7615 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7555 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7554 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.7367 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7301 |
| Beta-glucosidase A | Q08638 | BGLA_THEMA | Thermotoga maritima | 4 | 0.7287 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.7165 |
| Tachylectin-2 | Q27084 | TAL2_TACTR | Tachypleus tridentatus | 3 | 0.7094 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7090 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7063 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7020 |