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Daturametelin A
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Withanolide-Type Steroid
| Canonical Smiles | OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C34H48O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h5,7-8,18,20,22-26,28-30,32,35,37-39H,6,9-16H2,1-4H3/t18-,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1 |
| InChIKey | BUUVUQOPURMCQD-CHTFRFAHSA-N |
| Formula | C34H48O9 |
| HBA | 9 |
| HBD | 4 |
| MW | 600.75 |
| Rotatable Bonds | 6 |
| TPSA | 142.75 |
| LogP | 3.0 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.76 |
| Exact Mass | 600.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura metel | Solanaceae | Plantae | 35625 |
Showing of synonyms
Daturametelin A
No compound-protein relationship available.
SMILES: O1CCCCC1OCC2=CCC(OC2=O)CC3CCC(C34)C5C(CC4)C6C(=CC5)CC=CC6=O
Level: 2
Mol. Weight: 600.75 g/mol
SMILES: O=C1C=CCC(O1)CC2CCC(C23)C4C(CC3)C5C(=CC4)CC=CC5=O
Level: 1
Mol. Weight: 600.75 g/mol
SMILES: O1CCCCC1OCC2=CCCOC2=O
Level: 1
Mol. Weight: 600.75 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3C(=O)C=CC4
Level: 0
Mol. Weight: 600.75 g/mol
SMILES: O=C1C=CCCO1
Level: 0
Mol. Weight: 600.75 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 600.75 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.46
- 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
- 10.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.210
- Plasma Protein Binding
- 94.77
- 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
- 3.350
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.810
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.980
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.400
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Toxic
- NR-ER
- Toxic
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -22829.980
- Rat (Acute)
- 3.170
- Rat (Chronic Oral)
- 3.320
- Fathead Minnow
- 45.380
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 532.540
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.860
- Log(P)
- 2.15
- Log S
- -3.95
- Log(Vapor Pressure)
- -12.39
- Melting Point
- 234.43
- pKa Acid
- 6.23
- pKa Basic
- 5.79
| 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 | 0.8019 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8019 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7860 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7860 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7771 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7771 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.7499 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 3 | 0.7499 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.7176 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 3 | 0.7176 |
| Retinol-binding protein 2 | P50120 | RET2_HUMAN | Homo sapiens | 3 | 0.7127 |
| Retinol-binding protein 2 | P50120 | RET2_HUMAN | Homo sapiens | 3 | 0.7127 |