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6alpha,17,19-ent-trachylobantriol
- Family: Asteraceae-Compositae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Ent-Trachylobane Diterpene
| Canonical Smiles | OC[C@@]12C[C@@]34C[C@H]2[C@@H]1C[C@H]4[C@]1([C@H]([C@@H](C3)O)[C@](C)(CO)CCC1)C |
|---|---|
| InChI | InChI=1S/C20H32O3/c1-17(10-21)4-3-5-18(2)15-6-12-13-7-19(15,8-14(23)16(17)18)9-20(12,13)11-22/h12-16,21-23H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-/m0/s1 |
| InChIKey | BKQODMJLTYMIPZ-IBRGNACISA-N |
| Formula | C20H32O3 |
| HBA | 3 |
| HBD | 3 |
| MW | 320.47 |
| Rotatable Bonds | 2 |
| TPSA | 60.69 |
| LogP | 2.58 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 320.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Psiadia punctulata | Asteraceae-Compositae | Plantae | 72969 |
Showing of synonyms
6alpha,17,19-ent-trachylobantriol
No compound-protein relationship available.
SMILES: C1C2C(C3)C2CC(C134)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 216.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.62
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.33
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.93
- Plasma Protein Binding
- 68.03
- 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
- 18.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.73
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.62
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.62
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -3.33
- Rat (Acute)
- 2.29
- Rat (Chronic Oral)
- 2.27
- Fathead Minnow
- 3.79
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 376.45
- Hydration Free Energy
- -4.56
- Log(D) at pH=7.4
- 2.86
- Log(P)
- 2.7
- Log S
- -3.49
- Log(Vapor Pressure)
- -7.68
- Melting Point
- 213.26
- pKa Acid
- 9.8
- pKa Basic
- 8.35
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.8834 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.8834 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8309 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.8309 |
| Gastrotropin | P51161 | FABP6_HUMAN | Homo sapiens | 3 | 0.7668 |
| Gastrotropin | P51161 | FABP6_HUMAN | Homo sapiens | 3 | 0.7668 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7170 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7170 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7122 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7122 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7113 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7113 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7068 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7068 |