Grisorixin methyl ester
- Family: Monera - Streptomycetaceae
- Kingdom: Monera
-
Class: Ether
- Subclass: Polycyclic Ether
| Canonical Smiles | COC(=O)[C@@H]([C@@H]1O[C@H](CC[C@@H]1C)C[C@@H]1C[C@@H](OC)[C@H]([C@]2(O1)O[C@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1CO[C@]([C@H]([C@@H]1C)C)(C)O)C)C |
|---|---|
| InChI | InChI=1S/C41H70O10/c1-22-13-14-29(47-35(22)26(5)37(42)45-12)18-30-19-32(44-11)28(7)41(49-30)24(3)20-39(9,51-41)34-15-16-38(8,50-34)36-23(2)17-33(48-36)31-21-46-40(10,43)27(6)25(31)4/h22-36,43H,13-21H2,1-12H3/t22-,23-,24+,25-,26+,27-,28+,29+,30+,31-,32+,33+,34+,35+,36+,38-,39-,40-,41+/m0/s1 |
| InChIKey | PUXMVGRXGDTCIP-FGDVPHLESA-N |
| Formula | C41H70O10 |
| HBA | 10 |
| HBD | 1 |
| MW | 723.0 |
| Rotatable Bonds | 8 |
| TPSA | 111.14 |
| LogP | 6.68 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.98 |
| Exact Mass | 722.5 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Streptomyces youssoufiensis | Streptomycetaceae | Monera | 654447 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1CC(O2)CCCC23CCC(O3)C4CCC(O4)C5CCC(O5)C6CCCOC6
Level: 4
Mol. Weight: 723.0 g/mol
SMILES: O1CCCCC1CC(O2)CCCC23CCC(O3)C4CCC(O4)C5CCCO5
Level: 3
Mol. Weight: 723.0 g/mol
SMILES: O1CCCCC12CCC(O2)C3CCC(O3)C4CCC(O4)C5CCCOC5
Level: 3
Mol. Weight: 723.0 g/mol
SMILES: O1CCCCC1CC(O2)CCCC23CCC(O3)C4CCCO4
Level: 2
Mol. Weight: 723.0 g/mol
SMILES: O1CCCCC12CCC(O2)C3CCC(O3)C4CCCO4
Level: 2
Mol. Weight: 723.0 g/mol
SMILES: O1CCCC1C2CCC(O2)C3CCCOC3
Level: 2
Mol. Weight: 723.0 g/mol
SMILES: O1CCCCC1CC(O2)CCCC23CCCO3
Level: 1
Mol. Weight: 723.0 g/mol
SMILES: O1CCCCC12CCC(O2)C3CCCO3
Level: 1
Mol. Weight: 723.0 g/mol
SMILES: O1CCCC1C2CCCOC2
Level: 1
Mol. Weight: 723.0 g/mol
SMILES: O1CCCC1C2CCCO2
Level: 1
Mol. Weight: 723.0 g/mol
SMILES: O1CCCC12CCCCO2
Level: 0
Mol. Weight: 723.0 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 723.0 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 723.0 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.34
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.390
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 382.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.760
- Plasma Protein Binding
- 100.15
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.450
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -6.140
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.010
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.220
- 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
- -696375.190
- Rat (Acute)
- 4.340
- Rat (Chronic Oral)
- 1.720
- Fathead Minnow
- 886.150
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 76723.740
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 5.720
- Log(P)
- 6.43
- Log S
- -7.06
- Log(Vapor Pressure)
- -2427.7
- Melting Point
- 99.25
- pKa Acid
- 3.98
- pKa Basic
- 5.55
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.8625 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8395 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7023 |