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Leplaeric acid B
- Family: Plantae - Meliaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | COC(=O)CC[C@]1(C)[C@H](CC=C2[C@H]1CC[C@]1([C@@]2(C)CC[C@@H]1[C@H](C(=O)O)CCC=C(C)C)C)C(=C)C |
|---|---|
| InChI | InChI=1S/C31H48O4/c1-20(2)10-9-11-22(28(33)34)24-14-18-31(7)26-13-12-23(21(3)4)29(5,17-16-27(32)35-8)25(26)15-19-30(24,31)6/h10,13,22-25H,3,9,11-12,14-19H2,1-2,4-8H3,(H,33,34)/t22-,23-,24-,25-,29-,30-,31+/m1/s1 |
| InChIKey | BDOYHNPLNKGOTP-HLNPOIEASA-N |
| Formula | C31H48O4 |
| HBA | 3 |
| HBD | 1 |
| MW | 484.72 |
| Rotatable Bonds | 9 |
| TPSA | 63.6 |
| LogP | 7.75 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.74 |
| Exact Mass | 484.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Leplaea mayombensis | Meliaceae | Plantae | 1672002 |
Showing of synonyms
Leplaeric acid B
CHEMBL4162968
Pubchem:
145959994
Chembl:
CHEMBL4162968
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2=CCCC3
Level: 0
Mol. Weight: 484.72 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.990
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.270
- Plasma Protein Binding
- 99.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
Excretion
- Clearance
- 0.920
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.280
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.710
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 2.980
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -175.580
- Rat (Acute)
- 2.890
- Rat (Chronic Oral)
- 1.980
- Fathead Minnow
- 3.980
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 465.080
- Hydration Free Energy
- -2.910
- Log(D) at pH=7.4
- 4.580
- Log(P)
- 8.49
- Log S
- -6.17
- Log(Vapor Pressure)
- -9.24
- Melting Point
- 150.69
- pKa Acid
- 7.99
- pKa Basic
- 6.77
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.8256 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8227 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8122 |
| Cellular retinoic acid-binding protein 2 | P29373 | RABP2_HUMAN | Homo sapiens | 3 | 0.8057 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 3 | 0.7914 |
| Fatty acid-binding protein 10-A, liver basic | Q9I8L5 | FA10A_DANRE | Danio rerio | 3 | 0.7788 |
| Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7760 |
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7379 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7297 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 3 | 0.7226 |
| Protein BRASSINOSTEROID INSENSITIVE 1 | O22476 | BRI1_ARATH | Arabidopsis thaliana | 3 | 0.7182 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7174 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7146 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7142 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7055 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7036 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7029 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7024 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7023 |