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Kirkinine C
- 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@H](C)CCCCCCCC/C=C\C=C\C=C\5)C)[C@H]([C@H]([C@]3(O4)C(=C)C)OC(=O)C)C |
---|---|
InChI | InChI=1S/C39H54O10/c1-22(2)38-31(45-26(6)41)25(5)39-28-32-35(21-40,46-32)34(43)37(44)29(39)27(24(4)30(37)42)23(3)19-17-15-13-11-9-7-8-10-12-14-16-18-20-36(48-38,49-39)47-33(28)38/h10,12,14,16,18,20,23-25,27-29,31-34,40,43-44H,1,7-9,11,13,15,17,19,21H2,2-6H3/b12-10-,16-14+,20-18+/t23-,24-,25+,27?,28-,29+,31-,32-,33+,34+,35-,36+,37+,38-,39+/m1/s1 |
InChIKey | FQJMNVDLTGAZDV-GCRIOHDXSA-N |
Formula | C39H54O10 |
HBA | 10 |
HBD | 3 |
MW | 682.85 |
Rotatable Bonds | 3 |
TPSA | 144.28 |
LogP | 4.46 |
Number Rings | 7 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 49 |
Formal Charge | 0 |
Fraction CSP3 | 0.74 |
Exact Mass | 682.37 |
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 C
- 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: 682.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.37
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 232.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- 81.17
- 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
- Inhibitor
Excretion
- Clearance
- 8.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.11
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.29
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.43
- Micronucleos
- Toxic
- 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
- -425350.26
- Rat (Acute)
- 4.28
- Rat (Chronic Oral)
- 3.13
- Fathead Minnow
- 547.74
- 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
- 44811.22
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.1
- Log(P)
- 6.38
- Log S
- -5.44
- Log(Vapor Pressure)
- -1419.08
- Melting Point
- 183.61
- pKa Acid
- 2.49
- pKa Basic
- 1.69