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Ent-trachyloban-18-ol
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]2[C@@H](C1)[C@]2(C3)C)C |
|---|---|
| InChI | InChI=1S/C20H32O/c1-17(12-21)6-4-7-18(2)15(17)5-8-20-10-14-13(9-16(18)20)19(14,3)11-20/h13-16,21H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18-,19+,20+/m1/s1 |
| InChIKey | MDAXHYLZZKTDDL-NIKDIJRDSA-N |
| Formula | C20H32O |
| HBA | 1 |
| HBD | 1 |
| MW | 288.48 |
| Rotatable Bonds | 1 |
| TPSA | 20.23 |
| LogP | 4.64 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 288.25 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Croton megalocarpoides | Euphorbiaceae | Plantae | 1704624 |
Showing of synonyms
Ent-trachyloban-18-ol
No compound-protein relationship available.
SMILES: C1C2C(C3)C2CC(C134)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 288.48 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.64
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.18
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.07
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.22
- Plasma Protein Binding
- 73.23
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- 19.63
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.19
- 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
- 4.87
- 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
- -0.97
- Rat (Acute)
- 2.18
- Rat (Chronic Oral)
- 1.77
- Fathead Minnow
- 3.86
- 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
- 316.59
- Hydration Free Energy
- -1.63
- Log(D) at pH=7.4
- 5.23
- Log(P)
- 4.73
- Log S
- -5.25
- Log(Vapor Pressure)
- -6.06
- Melting Point
- 181.15
- pKa Acid
- 11.43
- pKa Basic
- 8.54
No predicted protein targets found for this compound.