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(2S,3S,4R,5R,6R,8R, 12S,13S,14R,15R)-5,8,14-triacetoxy-3-benzoyloxy-15-hydroxy-9-oxo-paraliane
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]2(O)C([C@@]2([C@@]1(C)C[C@@]1([C@H]2CC(C1=O)(C)C)OC(=O)C)C)OC(=O)C)C |
|---|---|
| InChI | InChI=1S/C33H42O10/c1-17-14-32(39)23(24(17)42-26(37)21-12-10-9-11-13-21)25(40-18(2)34)30(7)16-33(43-20(4)36)22(15-29(5,6)27(33)38)31(30,8)28(32)41-19(3)35/h9-13,17,22-25,28,39H,14-16H2,1-8H3/t17-,22-,23+,24-,25+,28?,30-,31+,32+,33-/m0/s1 |
| InChIKey | IEQTVHJLWRGNIY-JQMQGVCNSA-N |
| Formula | C33H42O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 598.69 |
| Rotatable Bonds | 5 |
| TPSA | 142.5 |
| LogP | 3.81 |
| Number Rings | 5 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 598.28 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia paralias | Euphorbiaceae | Plantae | 756629 |
Showing of synonyms
(2S,3S,4R,5R,6R,8R, 12S,13S,14R,15R)-5,8,14-triacetoxy-3-benzoyloxy-15-hydroxy-9-oxo-paraliane
Pubchem:
162929511
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC2CCC(C3)C2CC(C4)C3C(C45)CCC5=O
Level: 1
Mol. Weight: 598.69 g/mol
SMILES: O=C1CCC(C12)C3C(C2)CC4C(C3)CCC4
Level: 0
Mol. Weight: 598.69 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 598.69 g/mol
Anti-feedant
Molluscicidal
Absorption
- Caco-2 (logPapp)
- -5.0
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.49
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 2.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.56
- Plasma Protein Binding
- 103.83
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 7.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.15
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.58
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.93
- Micronucleos
- Toxic
- 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
- Safe
- T. Pyriformis
- -8332.51
- Rat (Acute)
- 4.22
- Rat (Chronic Oral)
- 2.63
- Fathead Minnow
- 23.83
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 350.4
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.88
- Log(P)
- 4.6
- Log S
- -5.03
- Log(Vapor Pressure)
- -12.32
- Melting Point
- 214.24
- pKa Acid
- 7.6
- pKa Basic
- 2.38
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.7335 |
| Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | Q33862 | Q33862_ASCSU | Ascaris suum | 3 | 0.7335 |