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1alpha,6beta-diacetoxy-8-beta,9-beta-dibenzoyloxy-4-beta-hydroxy-2-oxo-dihydro-beta-agarofuran
- Family: Plantae - Celastraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | CC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@@H]([C@]3([C@@]1(OC2(C)C)[C@@](C)(O)CC(=O)[C@@H]3OC(=O)C)C)OCc1ccccc1 |
|---|---|
| InChI | InChI=1S/C33H40O9/c1-20(34)40-27-24(36)17-31(5,37)33-28(41-21(2)35)25(30(3,4)42-33)26(38-18-22-13-9-7-10-14-22)29(32(27,33)6)39-19-23-15-11-8-12-16-23/h7-16,25-29,37H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,31+,32+,33+/m1/s1 |
| InChIKey | OWWOISCPBOYAIW-HUBPAXKRSA-N |
| Formula | C33H40O9 |
| HBA | 9 |
| HBD | 1 |
| MW | 580.67 |
| Rotatable Bonds | 8 |
| TPSA | 117.59 |
| LogP | 3.93 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 580.27 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salacia longipes | Celastraceae | Plantae | 662028 |
Showing of synonyms
1alpha,6beta-diacetoxy-8-beta,9-beta-dibenzoyloxy-4-beta-hydroxy-2-oxo-dihydro-beta-agarofuran
No compound-protein relationship available.
SMILES: c1ccccc1COC(C(C2)CO3)C(C(C234)CC(=O)CC4)OCc5ccccc5
Level: 2
Mol. Weight: 580.67 g/mol
SMILES: c1ccccc1COC(CC(C2)CO3)C(C234)CC(=O)CC4
Level: 1
Mol. Weight: 580.67 g/mol
SMILES: c1ccccc1COC(C(C2)CO3)CC(C234)CC(=O)CC4
Level: 1
Mol. Weight: 580.67 g/mol
SMILES: C1CC(=O)CC(C123)CCC(C2)CO3
Level: 0
Mol. Weight: 580.67 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 580.67 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.86
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.51
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1.8
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.92
- Plasma Protein Binding
- 103.38
- 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
- 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
- Inhibitor
Excretion
- Clearance
- 8.8
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.9
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.77
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.73
- 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
- Toxic
- T. Pyriformis
- -7550.99
- Rat (Acute)
- 4.07
- Rat (Chronic Oral)
- 2.64
- Fathead Minnow
- 22.15
- 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
- 358.92
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 3.1
- Log(P)
- 4.0
- Log S
- -4.76
- Log(Vapor Pressure)
- -12.16
- Melting Point
- 146.66
- pKa Acid
- 6.39
- pKa Basic
- 0.85
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.9428 |
| Protease | O38896 | O38896_9HIV1 | Human immunodeficiency virus 1 | 3 | 0.9143 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8484 |
| Seminal ribonuclease | P00669 | RNS_BOVIN | Bos taurus | 3 | 0.7878 |
| Inorganic pyrophosphatase | Q3JUV5 | Q3JUV5_BURP1 | Burkholderia pseudomallei | 2 | 0.7869 |
| Coagulation factor X | P00742 | FA10_HUMAN | Homo sapiens | 3 | 0.7829 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7780 |
| Biphenyl dioxygenase subunit alpha | P37333 | BPHA_PARXL | Paraburkholderia xenovorans | 3 | 0.7762 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7743 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7736 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7698 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7692 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 2 | 0.7687 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7687 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7663 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 2 | 0.7658 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7643 |
| Serine/threonine-protein kinase pim-1 | P11309 | PIM1_HUMAN | Homo sapiens | 2 | 0.7642 |
| Cytohesin-2 | Q99418 | CYH2_HUMAN | Homo sapiens | 2 | 0.7586 |
| Insulin-degrading enzyme | P14735 | IDE_HUMAN | Homo sapiens | 2 | 0.7540 |
| Aldo-keto reductase family 1 member B1 | P15121 | ALDR_HUMAN | Homo sapiens | 2 | 0.7517 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7459 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7387 |
| Stimulator of interferon genes protein | Q86WV6 | STING_HUMAN | Homo sapiens | 3 | 0.7343 |
| Beta sliding clamp | P0A988 | DPO3B_ECOLI | Escherichia coli | 3 | 0.7334 |
| Carbonyl reductase [NADPH] 1 | P16152 | CBR1_HUMAN | Homo sapiens | 2 | 0.7326 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7315 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7306 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7275 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 2 | 0.7270 |
| Proliferating cell nuclear antigen | P12004 | PCNA_HUMAN | Homo sapiens | 2 | 0.7265 |
| Glycogen synthase | Q9V2J8 | Q9V2J8_PYRAB | Pyrococcus abyssi | 3 | 0.7262 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 2 | 0.7258 |
| Prostatic acid phosphatase | P15309 | PPAP_HUMAN | Homo sapiens | 2 | 0.7239 |
| Beta-secretase 2 | Q9Y5Z0 | BACE2_HUMAN | Homo sapiens | 2 | 0.7209 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7192 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 2 | 0.7191 |
| Lactoperoxidase | A0A452E9Y6 | PERL_CAPHI | Capra hircus | 2 | 0.7113 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7086 |
| Carnitine O-palmitoyltransferase 2, mitochondrial | P18886 | CPT2_RAT | Rattus norvegicus | 2 | 0.7084 |
| Acetylcholine-binding protein | P58154 | ACHP_LYMST | Lymnaea stagnalis | 3 | 0.7077 |