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3alpha,18,19-trihydroxy trachylobane
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | OCC1(CO)[C@H](O)CC[C@]2([C@H]1CC[C@]13[C@H]2C[C@H]2[C@@H](C1)[C@]2(C3)C)C |
|---|---|
| InChI | InChI=1S/C20H32O3/c1-17-5-4-16(23)20(10-21,11-22)14(17)3-6-19-8-13-12(7-15(17)19)18(13,2)9-19/h12-16,21-23H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17-,18-,19-/m0/s1 |
| InChIKey | AFGDEAFJDXIVRK-BUUWOQABSA-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 | Croton macrostachyus | Euphorbiaceae | Plantae | 1704622 |
Showing of synonyms
3alpha,18,19-trihydroxy trachylobane
No compound-protein relationship available.
SMILES: C1C2C(C3)C2CC(C134)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 320.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.54
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.41
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.08
- Plasma Protein Binding
- 69.34
- 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
- 13.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.66
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.02
- 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
- -4.42
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 2.55
- Fathead Minnow
- 3.77
- 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
- 377.81
- Hydration Free Energy
- -4.94
- Log(D) at pH=7.4
- 3.13
- Log(P)
- 2.54
- Log S
- -3.69
- Log(Vapor Pressure)
- -8.33
- Melting Point
- 233.69
- pKa Acid
- 10.07
- pKa Basic
- 8.99
No predicted protein targets found for this compound.