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Withametelin Q
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Withanolide-Type Steroid
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H]3CO[C@@]4(C[C@H]3OC(=O)C4=C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C34H50O10/c1-16-30(40)43-24-13-33(16,3)41-15-20(24)22-8-7-21-19-6-5-17-11-18(42-31-29(39)28(38)27(37)25(14-35)44-31)12-26(36)34(17,4)23(19)9-10-32(21,22)2/h5,18-29,31,35-39H,1,6-15H2,2-4H3/t18-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28+,29-,31-,32+,33-,34+/m1/s1 |
| InChIKey | SLYFUNAQCWZWMB-VUUPLKBFSA-N |
| Formula | C34H50O10 |
| HBA | 10 |
| HBD | 5 |
| MW | 618.76 |
| Rotatable Bonds | 4 |
| TPSA | 155.14 |
| LogP | 2.0 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 618.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura metel | Solanaceae | Plantae | 35625 |
Showing of synonyms
Withametelin Q
Pubchem:
54598235
Zinc:
ZINC000255264872
No compound-protein relationship available.
SMILES: C=C(C12)C(=O)OC(C1)C(CO2)C3CCC(C34)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7
Level: 2
Mol. Weight: 618.76 g/mol
SMILES: C=C(C12)C(=O)OC(C1)C(CO2)C3CCC(C34)C5C(CC4)C6C(=CC5)CCCC6
Level: 1
Mol. Weight: 618.76 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 618.76 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 618.76 g/mol
SMILES: C=C(C12)C(=O)OC(C1)CCO2
Level: 0
Mol. Weight: 618.76 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 618.76 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.94
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.030
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 21.55
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.910
- Plasma Protein Binding
- 92.42
- 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
- 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
- 1.020
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.750
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.280
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.970
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -41233.700
- Rat (Acute)
- 3.980
- Rat (Chronic Oral)
- 3.410
- Fathead Minnow
- 67.540
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 1630.630
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.780
- Log(P)
- 2.03
- Log S
- -3.48
- Log(Vapor Pressure)
- -32.65
- Melting Point
- 224.28
- pKa Acid
- 7.14
- pKa Basic
- 6.28
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9094 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9094 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7945 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7945 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7693 |
| Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7693 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7669 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7669 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7596 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 3 | 0.7596 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7221 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7221 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7099 |
| Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7099 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7048 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7048 |