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Kirkinine B
- 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[C@]3(O4)C(=C)C)C |
---|---|
InChI | InChI=1S/C37H52O8/c1-22(2)33-20-24(4)37-27-30(33)43-35(44-33,45-37)19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(3)26-25(5)29(39)36(41,28(26)37)32(40)34(21-38)31(27)42-34/h9,11,13,15,17,19,23-28,30-32,38,40-41H,1,6-8,10,12,14,16,18,20-21H2,2-5H3/b11-9-,15-13+,19-17+/t23-,24+,25-,26?,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+/m1/s1 |
InChIKey | TYWBKGNJJMNVEX-GXPCNFAASA-N |
Formula | C37H52O8 |
HBA | 8 |
HBD | 3 |
MW | 624.82 |
Rotatable Bonds | 2 |
TPSA | 117.98 |
LogP | 4.92 |
Number Rings | 7 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 45 |
Formal Charge | 0 |
Fraction CSP3 | 0.76 |
Exact Mass | 624.37 |
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 B
- 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: 624.82 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- 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
- 39.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.82
- Plasma Protein Binding
- 80.81
- 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
- 8.71
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.54
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.15
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 8.02
- 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
- -75253.21
- Rat (Acute)
- 4.1
- Rat (Chronic Oral)
- 2.92
- Fathead Minnow
- 107.85
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 5826.54
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.83
- Log(P)
- 6.63
- Log S
- -5.56
- Log(Vapor Pressure)
- -157.18
- Melting Point
- 181.96
- pKa Acid
- 3.6
- pKa Basic
- 3.32
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7289 |
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7289 |