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Delcosine 14-O-acetate
- Family: Plantae - Ranunculaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Norditerpenoid Alkaloid
| Canonical Smiles | COC[C@]12CC[C@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O |
|---|---|
| InChI | InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 |
| InChIKey | TUFFXFNBZVRWRL-NJCARJOISA-N |
| Formula | C26H41NO8 |
| HBA | 9 |
| HBD | 3 |
| MW | 495.61 |
| Rotatable Bonds | 6 |
| TPSA | 117.92 |
| LogP | 0.19 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.96 |
| Exact Mass | 495.28 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Delphinium leroyi | Ranunculaceae | Plantae | 1127171 |
Showing of synonyms
Delcosine 14-O-acetate
Pubchem:
21551296
No compound-protein relationship available.
SMILES: C1C(C2)CCC(C2C1C345)C6C3NCC(C4C6)CCC5
Level: 0
Mol. Weight: 495.61 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.37
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.990
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.280
- Plasma Protein Binding
- 64.5
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.200
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.990
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.010
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.860
- 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
- Safe
- T. Pyriformis
- -461.360
- Rat (Acute)
- 4.360
- Rat (Chronic Oral)
- 2.690
- Fathead Minnow
- 3.330
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 445.650
- Hydration Free Energy
- -2.930
- Log(D) at pH=7.4
- 1.350
- Log(P)
- 0.77
- Log S
- -2.22
- Log(Vapor Pressure)
- -10.33
- Melting Point
- 165.04
- pKa Acid
- 5.63
- pKa Basic
- 6.35
No predicted protein targets found for this compound.