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Kirkinine E
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Daphnane Diterpene Ester
| Canonical Smiles | OC[C@@]12O[C@@H]1[C@@H]1[C@@H]3O[C@]45O[C@@]1([C@@H]1[C@]([C@H]2O)(O)C(=O)[C@@H](C1[C@@](C)(O)CCCCCCCC/C=C\C=C\C=C\5)C)[C@H](C[C@]3(O4)C(=C)C)C |
|---|---|
| InChI | InChI=1S/C37H52O9/c1-22(2)33-20-23(3)37-26-29(33)44-35(45-33,46-37)19-17-15-13-11-9-7-6-8-10-12-14-16-18-32(5,41)25-24(4)28(39)36(42,27(25)37)31(40)34(21-38)30(26)43-34/h9,11,13,15,17,19,23-27,29-31,38,40-42H,1,6-8,10,12,14,16,18,20-21H2,2-5H3/b11-9-,15-13+,19-17+/t23-,24+,25?,26-,27-,29-,30+,31-,32-,33-,34+,35-,36-,37-/m0/s1 |
| InChIKey | OHIORRGJIQYGGA-ASRBAAJOSA-N |
| Formula | C37H52O9 |
| HBA | 9 |
| HBD | 4 |
| MW | 640.81 |
| Rotatable Bonds | 2 |
| TPSA | 138.21 |
| LogP | 4.04 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 640.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Synaptolepis kirkii | Thymelaeaceae | Plantae | 2896602 |
| 2 | Synaptolepis kirkii | Thymelaeaceae | Plantae | 2896602 |
Showing of synonyms
Kirkinine E
- 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: C1C(=O)C2CC(O3)C3C(C(O4)C(O5)CC6)C6(O7)C2C1CCCCCCCCCC=CC=CC=CC457
Level: 0
Mol. Weight: 640.81 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 52.72
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.76
- Plasma Protein Binding
- 77.16
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.96
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.88
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.16
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.88
- Micronucleos
- Toxic
- 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
- Toxic
- T. Pyriformis
- -99229.5
- Rat (Acute)
- 4.2
- Rat (Chronic Oral)
- 3.18
- Fathead Minnow
- 137.78
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 8216.99
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.78
- Log(P)
- 5.58
- Log S
- -4.74
- Log(Vapor Pressure)
- -235.08
- Melting Point
- 185.52
- pKa Acid
- 3.71
- pKa Basic
- 3.29