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Kirkinine D
- Family: Plantae - Thymelaeaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Daphnane Diterpene Ester
Canonical Smiles | CCC/C=C\C=C\C=C\[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C |
---|---|
InChI | InChI=1S/C32H40O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h9-15,19,21-22,24-27,33,36-37H,2,7-8,16H2,1,3-6H3/b10-9-,12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1 |
InChIKey | VJELPTFOTXKQJX-MWVCSZGZSA-N |
Formula | C32H40O10 |
HBA | 10 |
HBD | 3 |
MW | 584.66 |
Rotatable Bonds | 8 |
TPSA | 144.28 |
LogP | 2.19 |
Number Rings | 6 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 42 |
Formal Charge | 0 |
Fraction CSP3 | 0.62 |
Exact Mass | 584.26 |
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 D
CHEMBL4641872
CHEBI:70550
- 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]
Pubchem:
70698291
Zinc:
ZINC000096086431
No compound-protein relationship available.
SMILES: O1C(O2)OC(CC3)C1C4C(O5)C5CC(C6C234)C(=O)C=C6
Level: 0
Mol. Weight: 584.66 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.72
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 3.84
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.83
- Plasma Protein Binding
- 71.51
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.56
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.34
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.33
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.14
- 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
- -11837.4
- Rat (Acute)
- 4.78
- Rat (Chronic Oral)
- 2.98
- Fathead Minnow
- 30.11
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 298.58
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.66
- Log(P)
- 3.59
- Log S
- -4.39
- Log(Vapor Pressure)
- -12.29
- Melting Point
- 148.17
- pKa Acid
- 4.34
- pKa Basic
- 1.47