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2alpha,3beta-dihydroxylup-20-ene
- Family: Plantae - Myristicaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | [C@@H]1([C@@H](C[C@]2([C@H](C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C)CCC(C(=C)C)[C@H]4[C@H]3CC[C@H]21)C)O)O |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19?,20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 |
| InChIKey | OESLKRXCBRUCJZ-CMOIUXESSA-N |
| Formula | C30H50O2 |
| HBA | 2 |
| HBD | 2 |
| MW | 442.73 |
| Rotatable Bonds | 1 |
| TPSA | 40.46 |
| LogP | 7.0 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 442.38 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Staudtia kamerunensis | Myristicaceae | Plantae | 224908 |
Showing of synonyms
2alpha,3beta-dihydroxylup-20-ene
- Tonga J, Kamdem M, et al. (2022). Antibacterial activity of flavonoids and triterpenoids isolated from the stem bark and sap of Staudtia kamerunensis Warb. (Myristicaceae). Arabian Journal of Chemistry, 2022, 15(10), 104150. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 442.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.86
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.46
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.47
- Plasma Protein Binding
- 87.75
- 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
- 10.95
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.02
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.76
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.24
- 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
- -60.92
- Rat (Acute)
- 2.51
- Rat (Chronic Oral)
- 1.75
- Fathead Minnow
- 3.87
- 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
- 418.06
- Hydration Free Energy
- -2.98
- Log(D) at pH=7.4
- 6.93
- Log(P)
- 7.35
- Log S
- -6.49
- Log(Vapor Pressure)
- -8.83
- Melting Point
- 231.37
- pKa Acid
- 11.91
- pKa Basic
- 7.96
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8503 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7187 |
| Abscisic acid receptor PYL10 | Q8H1R0 | PYL10_ARATH | Arabidopsis thaliana | 3 | 0.7093 |