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3-O-acetyl aleuritolic acid
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C)C)C)C |
|---|---|
| InChI | InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22?,24?,25?,26-,29-,30-,31-,32+/m0/s1 |
| InChIKey | YWJGYBXHXATAQY-ZYTHIQSJSA-N |
| Formula | C32H52O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 468.77 |
| Rotatable Bonds | 1 |
| TPSA | 26.3 |
| LogP | 8.74 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 468.4 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Discoglypremna caloneura | Euphorbiaceae | Plantae | 316671 |
Showing of synonyms
3-O-acetyl aleuritolic acid
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5
Level: 0
Mol. Weight: 468.77 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.83
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.59
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.97
- Plasma Protein Binding
- 86.97
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- 6.99
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.65
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.4
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.56
- 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
- -114.07
- Rat (Acute)
- 2.06
- Rat (Chronic Oral)
- 1.4
- Fathead Minnow
- 4.35
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 452.61
- Hydration Free Energy
- -2.66
- Log(D) at pH=7.4
- 6.8
- Log(P)
- 8.71
- Log S
- -7.58
- Log(Vapor Pressure)
- -7.34
- Melting Point
- 218.87
- pKa Acid
- 12.57
- pKa Basic
- 7.16
| 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 | 0.7114 |