Select a section from the left sidebar
11beta,12beta-epoxyfriedours-14-en-3-alpha-ol
- Family: Plantae - Tiliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | C[C@H]1CC[C@@]2(C([C@@H]1C)[C@@]1(C)[C@@H]3O[C@@H]3C3[C@](C1=CC2)(C)CC[C@H]1[C@@]3(C)CC[C@H](C1(C)C)O)C |
|---|---|
| InChI | InChI=1S/C30H48O2/c1-17-9-13-27(5)14-10-20-29(7)15-11-19-26(3,4)21(31)12-16-28(19,6)24(29)22-25(32-22)30(20,8)23(27)18(17)2/h10,17-19,21-25,31H,9,11-16H2,1-8H3/t17-,18+,19+,21+,22+,23?,24?,25+,27-,28+,29+,30-/m0/s1 |
| InChIKey | GOHBPXGGNXNYEV-LEBQWQGOSA-N |
| Formula | C30H48O2 |
| HBA | 2 |
| HBD | 1 |
| MW | 440.71 |
| Rotatable Bonds | 0 |
| TPSA | 32.76 |
| LogP | 7.01 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 440.37 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Duboscia macrocarpa | Tiliaceae | Plantae | 3105915 |
Showing of synonyms
11beta,12beta-epoxyfriedours-14-en-3-alpha-ol
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2C(O3)C34)C=5C4C6C(CC5)CCCC6
Level: 0
Mol. Weight: 440.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.41
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.81
- Plasma Protein Binding
- 67.03
- 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
- 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
- 17.09
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.6
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.3
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.12
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -117.66
- Rat (Acute)
- 1.67
- Rat (Chronic Oral)
- 0.99
- Fathead Minnow
- 3.87
- 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
- 426.46
- Hydration Free Energy
- -2.55
- Log(D) at pH=7.4
- 7.12
- Log(P)
- 7.49
- Log S
- -6.73
- Log(Vapor Pressure)
- -7.36
- Melting Point
- 190.42
- pKa Acid
- 9.44
- pKa Basic
- 7.35