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1alpha, 6alpha-diacetoxy-9beta-benzoyloxydihydro-beta-agarofuran
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OCc1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C)C |
|---|---|
| InChI | InChI=1S/C26H36O6/c1-16-12-13-21(30-17(2)27)25(6)22(29-15-19-10-8-7-9-11-19)14-20-23(31-18(3)28)26(16,25)32-24(20,4)5/h7-11,16,20-23H,12-15H2,1-6H3/t16-,20-,21+,22+,23-,25+,26-/m1/s1 |
| InChIKey | JNNYWRIOQCCGPJ-KOTHINDFSA-N |
| Formula | C26H36O6 |
| HBA | 6 |
| HBD | 0 |
| MW | 444.57 |
| Rotatable Bonds | 5 |
| TPSA | 71.06 |
| LogP | 4.44 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 444.25 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
1alpha, 6alpha-diacetoxy-9beta-benzoyloxydihydro-beta-agarofuran
No compound-protein relationship available.
SMILES: c1ccccc1COC(CC(C2)CO3)C(C234)CCCC4
Level: 1
Mol. Weight: 444.57 g/mol
SMILES: C1CCCC(C123)CCC(C2)CO3
Level: 0
Mol. Weight: 444.57 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 444.57 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.63
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.94
- Plasma Protein Binding
- 84.36
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.34
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.26
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.16
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.43
- 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
- -59.83
- Rat (Acute)
- 3.42
- Rat (Chronic Oral)
- 2.04
- Fathead Minnow
- 3.96
- 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
- 420.93
- Hydration Free Energy
- -2.9
- Log(D) at pH=7.4
- 3.52
- Log(P)
- 5.08
- Log S
- -5.56
- Log(Vapor Pressure)
- -7.16
- Melting Point
- 97.45
- pKa Acid
- 9.67
- pKa Basic
- 4.18
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | P04191 | AT2A1_RABIT | Oryctolagus cuniculus | 3 | 0.7833 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7632 |
| Bifunctional epoxide hydrolase 2 | P34913 | HYES_HUMAN | Homo sapiens | 2 | 0.7417 |
| Tetracycline repressor protein class B from transposon Tn10 | P04483 | TETR2_ECOLX | Escherichia coli | 2 | 0.7153 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7006 |