Select a section from the left sidebar
Cleamblynol A
- Family: Plantae - Capparaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Dammarane Triterpene
| Canonical Smiles | CC(=O)O[C@@H]1CC2C(CC[C@]2([C@]2(C1[C@@]1(C)[C@H](OC(=O)C)CC(=O)OC(C1CC2)(C)C)C)C)[C@]1(C)C=CC(=O)O1 |
|---|---|
| InChI | InChI=1S/C31H44O8/c1-17(32)36-21-15-20-19(30(7)14-11-24(34)39-30)9-12-28(20,5)29(6)13-10-22-27(3,4)38-25(35)16-23(37-18(2)33)31(22,8)26(21)29/h11,14,19-23,26H,9-10,12-13,15-16H2,1-8H3/t19?,20?,21-,22?,23-,26?,28-,29-,30+,31-/m1/s1 |
| InChIKey | CNJHAUNKFRJISW-AHVRBWMCSA-N |
| Formula | C31H44O8 |
| HBA | 8 |
| HBD | 0 |
| MW | 544.69 |
| Rotatable Bonds | 3 |
| TPSA | 105.2 |
| LogP | 4.92 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 544.3 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome arabica | Capparaceae | Plantae | 511509 |
Showing of synonyms
Cleamblynol A
No compound-protein relationship available.
SMILES: O=C1C=CC(O1)C2CCC(C23)C4C(CC3)C5C(CC4)COC(=O)CC5
Level: 1
Mol. Weight: 544.69 g/mol
SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(=O)OC4
Level: 0
Mol. Weight: 544.69 g/mol
SMILES: O=C1C=CCO1
Level: 0
Mol. Weight: 544.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.12
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.17
- Plasma Protein Binding
- 73.12
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 5.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.11
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.21
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.89
- Micronucleos
- Toxic
- 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
- -1332.91
- Rat (Acute)
- 3.34
- Rat (Chronic Oral)
- 1.67
- Fathead Minnow
- 8.06
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 476.42
- Hydration Free Energy
- -2.81
- Log(D) at pH=7.4
- 2.72
- Log(P)
- 3.59
- Log S
- -6.27
- Log(Vapor Pressure)
- -8.12
- Melting Point
- 237.33
- pKa Acid
- 9.1
- pKa Basic
- 5.27
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7820 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7770 |