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Afrogenin
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Cardenolide
| Canonical Smiles | C[C@@H]1C[C@@H](O)[C@]2([C@@H](O1)OC1C(O2)C[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)C)O |
|---|---|
| InChI | InChI=1S/C29H42O9/c1-14-8-23(31)29(34)25(36-14)37-20-10-16-4-5-18-17(26(16,2)12-21(20)38-29)6-7-27(3)19(11-22(30)28(18,27)33)15-9-24(32)35-13-15/h9,14,16-23,25,30-31,33-34H,4-8,10-13H2,1-3H3/t14-,16+,17?,18-,19-,20?,21?,22-,23-,25+,26+,27-,28-,29+/m1/s1 |
| InChIKey | HNOFNBVWCFKUEQ-GLUPHABVSA-N |
| Formula | C29H42O9 |
| HBA | 9 |
| HBD | 4 |
| MW | 534.65 |
| Rotatable Bonds | 1 |
| TPSA | 134.91 |
| LogP | 1.79 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 534.28 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Calotropis procera | Apocynaceae | Plantae | 141467 |
Showing of synonyms
Afrogenin
No compound-protein relationship available.
SMILES: C1OC(=O)C=C1C2CCC(C23)C4C(CC3)C5C(CC4)CC6C(C5)OC7C(O6)OCCC7
Level: 1
Mol. Weight: 534.65 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CC5C(C4)OC6C(O5)CCCO6
Level: 0
Mol. Weight: 534.65 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 534.65 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.5
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.04
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.52
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.57
- Plasma Protein Binding
- 62.81
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.85
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.06
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -2.92
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.19
- 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
- -2469.21
- Rat (Acute)
- 4.37
- Rat (Chronic Oral)
- 2.24
- Fathead Minnow
- 7.81
- 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
- 448.05
- Hydration Free Energy
- -2.94
- Log(D) at pH=7.4
- 3.02
- Log(P)
- 1.26
- Log S
- -3.66
- Log(Vapor Pressure)
- -10.23
- Melting Point
- 234.0
- pKa Acid
- 6.4
- pKa Basic
- 5.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 3 | 0.7887 |