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3-O-acetyl-12betaacetoxy-25-O-ethylcleocarpanol
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Type Triterpene
| Canonical Smiles | CCOC([C@@]12CC[C@](O2)(C2[C@H](O1)C[C@@]1(C2[C@H](OC(=O)C)CC2[C@@]1(C)CCC1[C@]2(C)CC[C@H](C1(C)C)OC(=O)C)C)C)(C)C |
|---|---|
| InChI | InChI=1S/C36H58O7/c1-12-39-31(6,7)36-18-17-35(11,43-36)29-24(42-36)20-34(10)28(29)23(40-21(2)37)19-26-32(8)15-14-27(41-22(3)38)30(4,5)25(32)13-16-33(26,34)9/h23-29H,12-20H2,1-11H3/t23-,24-,25?,26?,27-,28?,29?,32+,33-,34-,35+,36+/m1/s1 |
| InChIKey | LMFRVIJIYXKGKE-DPIJRCCVSA-N |
| Formula | C36H58O7 |
| HBA | 7 |
| HBD | 0 |
| MW | 602.85 |
| Rotatable Bonds | 5 |
| TPSA | 80.29 |
| LogP | 7.23 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 602.42 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome africana | Capparaceae | Plantae | 860685 |
Showing of synonyms
3-O-acetyl-12betaacetoxy-25-O-ethylcleocarpanol
No compound-protein relationship available.
SMILES: O1C2CCC1OC3CC(C4C23)C5C(CC4)C6C(CC5)CCCC6
Level: 0
Mol. Weight: 602.85 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.75
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.23
- Plasma Protein Binding
- 93.78
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- Non-Inhibitor
Excretion
- Clearance
- 7.29
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.54
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.36
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.13
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -9835.68
- Rat (Acute)
- 2.08
- Rat (Chronic Oral)
- 1.4
- Fathead Minnow
- 27.42
- 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
- 325.38
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 5.96
- Log(P)
- 7.02
- Log S
- -7.38
- Log(Vapor Pressure)
- -10.88
- Melting Point
- 182.57
- pKa Acid
- 11.22
- pKa Basic
- 6.72
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.8847 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8585 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.8565 |
| Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8475 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 3 | 0.7654 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7643 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 3 | 0.7638 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7551 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 3 | 0.7535 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7299 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7285 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7173 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7156 |