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8-benzoyl-ingol-3,7,12-triacetate
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2C([C@]3(C1=C[C@]14O[C@]4(C(=O)[C@H]3C)CC([C@@H]1OC(=O)C)C)OC(=O)C)C2(C)C |
|---|---|
| InChI | InChI=1S/C32H36O10/c1-15-13-30-26(36)16(2)32(41-19(5)35)21(14-31(30,42-30)27(15)39-18(4)34)23(38-17(3)33)24(22-25(32)29(22,6)7)40-28(37)20-11-9-8-10-12-20/h8-12,14-16,22-25,27H,13H2,1-7H3/t15?,16-,22?,23-,24-,25?,27+,30+,31+,32+/m1/s1 |
| InChIKey | AFZYIEPTTCDNCQ-LFNWVHNASA-N |
| Formula | C32H36O10 |
| HBA | 10 |
| HBD | 0 |
| MW | 580.63 |
| Rotatable Bonds | 5 |
| TPSA | 134.8 |
| LogP | 3.36 |
| Number Rings | 6 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.59 |
| Exact Mass | 580.23 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia royleana | Euphorbiaceae | Plantae | 1130020 |
Showing of synonyms
8-benzoyl-ingol-3,7,12-triacetate
- Rizk AM, Hammouda FM, et al. (1984). Macrocyclic diterpene esters from Euphorbia royleana. Phytochemistry,1984,23(10),2377-2379. [View]
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(C2)C(C3)C3C(CC4=O)C2=CC(C456)(O6)CCC5
Level: 1
Mol. Weight: 580.63 g/mol
SMILES: C1CCC(C123)(O3)C=C4C(CC2=O)C5C(C5)CC4
Level: 0
Mol. Weight: 580.63 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 580.63 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 3.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.3
- Plasma Protein Binding
- 71.28
- 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
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 12.53
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.53
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.87
- 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
- -11526.27
- Rat (Acute)
- 4.88
- Rat (Chronic Oral)
- 2.52
- Fathead Minnow
- 32.39
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 311.67
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.89
- Log(P)
- 3.88
- Log S
- -5.14
- Log(Vapor Pressure)
- -12.53
- Melting Point
- 174.23
- pKa Acid
- 5.41
- pKa Basic
- -0.42
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7461 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7461 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7420 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 2 | 0.7420 |
| Cytidine and deoxycytidylate deaminase zinc-binding region | Q82Y41 | Q82Y41_NITEU | Nitrosomonas europaea | 3 | 0.7391 |
| Cytidine and deoxycytidylate deaminase zinc-binding region | Q82Y41 | Q82Y41_NITEU | Nitrosomonas europaea | 3 | 0.7391 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7364 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7364 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7093 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7093 |