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13,14 dihydroxy-15,16 dimethoxy-(-)-6alpha-hydroxy-5alpha,8alpha,9alpha,10alpha-cleroda-3-en-18-oic acid
- Family: Plantae - Sapindaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Clerodane Diterpenoid
| Canonical Smiles | CO[C@H]1O[C@H]([C@H](C1(O)CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2(C1CCC=C2C(=O)O)C)O)O)OC |
|---|---|
| InChI | InChI=1S/C22H36O8/c1-12-11-15(23)21(3)13(17(25)26)7-6-8-14(21)20(12,2)9-10-22(27)16(24)18(28-4)30-19(22)29-5/h7,12,14-16,18-19,23-24,27H,6,8-11H2,1-5H3,(H,25,26)/t12-,14?,15+,16-,18-,19+,20+,21+,22?/m1/s1 |
| InChIKey | IBPGRFDNOYHBQJ-PMPFALSSSA-N |
| Formula | C22H36O8 |
| HBA | 7 |
| HBD | 4 |
| MW | 428.52 |
| Rotatable Bonds | 6 |
| TPSA | 125.68 |
| LogP | 1.67 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 428.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dodonaea viscosa | Sapindaceae | Plantae | 151065 |
Showing of synonyms
13,14 dihydroxy-15,16 dimethoxy-(-)-6alpha-hydroxy-5alpha,8alpha,9alpha,10alpha-cleroda-3-en-18-oic acid
- Mostafa AE, El-Hela AA, et al. (2014). New secondary metabolites from Dodonaea viscosa. Phytochemistry Letters,2014,8,10-15. [View]
No compound-protein relationship available.
SMILES: C1OCCC1CCC(CCC2)C(C23)CCC=C3
Level: 1
Mol. Weight: 428.52 g/mol
SMILES: C1=CCCC(C12)CCCC2
Level: 0
Mol. Weight: 428.52 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 428.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.52
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.180
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.05
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.740
- Plasma Protein Binding
- 72.77
- 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
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.370
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.310
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.030
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.450
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -18.490
- Rat (Acute)
- 2.160
- Rat (Chronic Oral)
- 2.740
- Fathead Minnow
- 3.900
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 409.670
- Hydration Free Energy
- -5.910
- Log(D) at pH=7.4
- 0.080
- Log(P)
- 1.9
- Log S
- -2.46
- Log(Vapor Pressure)
- -10.27
- Melting Point
- 154.8
- pKa Acid
- 3.87
- pKa Basic
- 6.07
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.8134 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 3 | 0.8134 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7471 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7471 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7378 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7378 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P18203 | FKB1A_BOVIN | Bos taurus | 4 | 0.7025 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P18203 | FKB1A_BOVIN | Bos taurus | 4 | 0.7025 |