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1alpha,6beta-diacetoxy-9beta-benzoyloxy-2alpha, 15-dihydroxydihydro-beta-agarofuran
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OC[C@@]12[C@@H](OCc3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)O)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C26H36O8/c1-15-11-20(30)23(33-17(3)29)25(14-27)21(31-13-18-9-7-6-8-10-18)12-19-22(32-16(2)28)26(15,25)34-24(19,4)5/h6-10,15,19-23,27,30H,11-14H2,1-5H3/t15-,19-,20+,21+,22-,23+,25-,26-/m1/s1 |
| InChIKey | FRSQGGBIYCVVJJ-JYEDWUTNSA-N |
| Formula | C26H36O8 |
| HBA | 8 |
| HBD | 2 |
| MW | 476.57 |
| Rotatable Bonds | 6 |
| TPSA | 111.52 |
| LogP | 2.38 |
| Number Rings | 4 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 476.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia staudtiana | Celastraceae | Plantae | 662028 |
Showing of synonyms
1alpha,6beta-diacetoxy-9beta-benzoyloxy-2alpha, 15-dihydroxydihydro-beta-agarofuran
No compound-protein relationship available.
SMILES: c1ccccc1COC(CC(C2)CO3)C(C234)CCCC4
Level: 1
Mol. Weight: 476.57 g/mol
SMILES: C1CCCC(C123)CCC(C2)CO3
Level: 0
Mol. Weight: 476.57 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 476.57 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.94
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.7
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.54
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.79
- Plasma Protein Binding
- 83.71
- 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
- 8.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.13
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.37
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.63
- 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
- -147.94
- Rat (Acute)
- 4.38
- Rat (Chronic Oral)
- 2.63
- Fathead Minnow
- 4.06
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 425.53
- Hydration Free Energy
- -2.97
- Log(D) at pH=7.4
- 2.13
- Log(P)
- 3.04
- Log S
- -3.87
- Log(Vapor Pressure)
- -8.81
- Melting Point
- 145.95
- pKa Acid
- 7.79
- pKa Basic
- 2.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.8436 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7828 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7305 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7147 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7017 |