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Entilin A
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpene
- Subclass: Triterpene
| Canonical Smiles | CC([C@@]12O[C@@H](c3ccoc3)[C@]3([C@@H](C1)[C@]14[C@H](O2)[C@@]2(O)[C@@H](O[C@]4(CC3)O)C(C)(C)C=C([C@]2(O1)O)C)C)C |
|---|---|
| InChI | InChI=1S/C27H36O8/c1-14(2)23-12-17-22(6,18(32-23)16-7-10-31-13-16)8-9-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)11-15(3)27(25,30)35-26/h7,10-11,13-14,17-20,28-30H,8-9,12H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26-,27-/m1/s1 |
| InChIKey | BKRVMMXWAKTRME-NOGLTSLZSA-N |
| Formula | C27H36O8 |
| HBA | 8 |
| HBD | 3 |
| MW | 488.58 |
| Rotatable Bonds | 2 |
| TPSA | 110.75 |
| LogP | 3.17 |
| Number Rings | 7 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.78 |
| Exact Mass | 488.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Entandrophragma congoënse | Meliaceae | Plantae | 2590899 |
Showing of synonyms
Entilin A
Pubchem:
21674127
Zinc:
ZINC000166158582
No compound-protein relationship available.
SMILES: c1occc1C2OC(O3)CC4C2CCC5OC6CC=CC(O7)C6C3C457
Level: 1
Mol. Weight: 488.58 g/mol
SMILES: C123C4C5C(O3)C=CCC5OC2CCC6C1CC(O4)OC6
Level: 0
Mol. Weight: 488.58 g/mol
SMILES: c1ccoc1
Level: 0
Mol. Weight: 488.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.2
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.84
- Plasma Protein Binding
- 78.8
- 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
- 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
- 8.79
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.21
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.87
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.93
- 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
- Toxic
- T. Pyriformis
- -457.76
- Rat (Acute)
- 3.57
- Rat (Chronic Oral)
- 2.41
- Fathead Minnow
- 3.7
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 396.31
- Hydration Free Energy
- -3.15
- Log(D) at pH=7.4
- 3.52
- Log(P)
- 3.84
- Log S
- -4.19
- Log(Vapor Pressure)
- -10.53
- Melting Point
- 198.76
- pKa Acid
- 4.94
- pKa Basic
- 4.27
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7032 |