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Aleurotolic acid
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | 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(=O)O)C)C)C |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19?,20?,22?,23-,27-,28+,29+,30+/m0/s1 |
| InChIKey | BHHPRAFMEFGOLZ-DSSKLKPMSA-N |
| Formula | C30H48O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 456.71 |
| Rotatable Bonds | 1 |
| TPSA | 57.53 |
| LogP | 7.23 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 456.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chrozophora oblongifolia | Euphorbiaceae | Plantae | 344429 |
Showing of synonyms
Aleurotolic acid
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5
Level: 0
Mol. Weight: 456.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.32
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.66
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.15
- Plasma Protein Binding
- 82.89
- 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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.1
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.84
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.12
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -79.08
- Rat (Acute)
- 2.3
- Rat (Chronic Oral)
- 2.16
- Fathead Minnow
- 3.92
- 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
- 456.36
- Hydration Free Energy
- -3.14
- Log(D) at pH=7.4
- 4.6
- Log(P)
- 7.3
- Log S
- -6.84
- Log(Vapor Pressure)
- -8.7
- Melting Point
- 296.33
- pKa Acid
- 6.12
- pKa Basic
- 8.66
No predicted protein targets found for this compound.