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Synaptolepis factor K7
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Daphnane Diterpene Ester
| Canonical Smiles | CCCCCCCCCCCCC/C=C/C12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)C3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C |
|---|---|
| InChI | InChI=1S/C36H54O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-42-29-27-30-33(22-37,41-30)31(39)35(40)26(20-24(4)28(35)38)36(27,44-34)25(5)21-32(29,43-34)23(2)3/h18-20,25-27,29-31,37,39-40H,2,6-17,21-22H2,1,3-5H3/b19-18+/t25-,26-,27?,29-,30+,31-,32-,33+,34?,35-,36+/m1/s1 |
| InChIKey | LRWLAXJSFDAHQE-ZSMQZHQSSA-N |
| Formula | C36H54O8 |
| HBA | 8 |
| HBD | 3 |
| MW | 614.82 |
| Rotatable Bonds | 15 |
| TPSA | 117.98 |
| LogP | 5.43 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 614.38 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Synaptolepis kirkii | Thymelaeaceae | Plantae | 2896602 |
| 2 | Synaptolepis kirkii | Thymelaeaceae | Plantae | 2896602 |
| 3 | Synaptolepis kirkii | Thymelaeaceae | Plantae | 2896602 |
Showing of synonyms
Synaptolepis factor K7
- Van Kolen K, Bruinzeel W, et al. (2013). Investigation of signalling cascades induced by neurotrophic synaptolepis factor K7 reveals a critical role for novel PKCε.. European Journal of Pharmacology,2013,701(1-3),73-81. [View] [PubMed]
- He W, Cik M, et al. (2002). Neurotrophic and antileukemic daphnane diterpenoids from Synaptolepis kirkii. Bioorganic and Medicinal Chemistry,2002,10(10),3245-3255. [View] [PubMed]
- He W, De Kimpe N. (2000). Study of biological active principles from Kenyan medicinal plants. PhD Thesis, University of Ghent, Belgium, 2000-2001. [View]
No compound-protein relationship available.
SMILES: O1C(O2)OC(CC3)C1C4C(O5)C5CC(C6C234)C(=O)C=C6
Level: 0
Mol. Weight: 614.82 g/mol
Antitumor
Neurotrophic
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.77
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 18.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.13
- Plasma Protein Binding
- 90.1
- 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
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 7.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.39
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.11
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.27
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -38682.22
- Rat (Acute)
- 4.14
- Rat (Chronic Oral)
- 3.05
- Fathead Minnow
- 66.47
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 1896.64
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.7
- Log(P)
- 7.85
- Log S
- -5.61
- Log(Vapor Pressure)
- -41.59
- Melting Point
- 124.7
- pKa Acid
- 4.2
- pKa Basic
- 3.16
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7746 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7746 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7539 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7539 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7421 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7421 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7197 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7197 |