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Tiamenone A
- Family: Plantae - Meliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ergostane Steroid
Canonical Smiles | OC[C@]1(CC[C@@](O1)(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C(C)C |
---|---|
InChI | InChI=1S/C28H42O3/c1-18(2)28(17-29)15-14-27(5,31-28)24-9-8-22-21-7-6-19-16-20(30)10-12-25(19,3)23(21)11-13-26(22,24)4/h6-7,16,18,21-24,29H,8-15,17H2,1-5H3/t21-,22-,23-,24-,25-,26-,27-,28+/m0/s1 |
InChIKey | PVKLWFOZPDMBRI-HABHWETFSA-N |
Formula | C28H42O3 |
HBA | 3 |
HBD | 1 |
MW | 426.64 |
Rotatable Bonds | 3 |
TPSA | 46.53 |
LogP | 5.87 |
Number Rings | 5 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 31 |
Formal Charge | 0 |
Fraction CSP3 | 0.82 |
Exact Mass | 426.31 |
Number of Lipinski Rule Violations | 1 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Entandrophragma angolense | Meliaceae | Plantae | 587577 |
Showing of synonyms
Tiamenone A
No compound-protein relationship available.
SMILES: O1CCCC1C2CCC(C23)C4C(CC3)C5C(C=C4)=CC(=O)CC5
Level: 1
Mol. Weight: 426.64 g/mol
SMILES: C1CCC(C12)CCC3C2C=CC=4C3CCC(=O)C4
Level: 0
Mol. Weight: 426.64 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 426.64 g/mol
Antiviral
Absorption
- Caco-2 (logPapp)
- -4.82
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.62
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.27
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.84
- Plasma Protein Binding
- 79.1
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.11
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.05
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.47
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.84
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -64.49
- Rat (Acute)
- 2.11
- Rat (Chronic Oral)
- 1.39
- Fathead Minnow
- 3.92
- 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
- 469.11
- Hydration Free Energy
- -3.08
- Log(D) at pH=7.4
- 5.11
- Log(P)
- 4.96
- Log S
- -6.5
- Log(Vapor Pressure)
- -8.02
- Melting Point
- 181.92
- pKa Acid
- 11.31
- pKa Basic
- 6.47
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 | 0.9647 |
Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.9497 |
Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.9347 |
Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.8121 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8083 |
Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7842 |
Beta-elicitin cryptogein | P15570 | ELIB_PHYCR | Phytophthora cryptogea | 4 | 0.7341 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7200 |
Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7193 |
Beta-1 adrenergic receptor | P07700 | ADRB1_MELGA | Meleagris gallopavo | 3 | 0.7180 |
Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7165 |