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Abierixin
- Family: Monera - Streptomycetaceae
- Kingdom: Monera
-
Class: Ether
- Subclass: Polycyclic Ether
| Canonical Smiles | COC1CC(CC(CCC(/C=C(/C(=O)O)\C)C)O)OC2(C1C)OC(CC2C)(C)C1CCC(O1)(C)C1OC(CC1C)C1OC(O)(CO)C(CC1C)C |
|---|---|
| InChI | InChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15+ |
| InChIKey | JQESXHYTUWEFCM-MFKUBSTISA-N |
| Formula | C40H68O11 |
| HBA | 10 |
| HBD | 4 |
| MW | 724.97 |
| Rotatable Bonds | 12 |
| TPSA | 153.37 |
| LogP | 5.61 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 51 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 724.48 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Streptomyces youssoufiensis | Streptomycetaceae | Monera | 654447 |
Showing of synonyms
Abierixin
100634-16-0
(E)-7-hydroxy-8-[2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid
Nigericin, 3,7-deepoxy-2,3-didehydro-7-hydroxy-
No compound-protein relationship available.
SMILES: O1CCCCC12CCC(O2)C3CCC(O3)C4CCC(O4)C5CCCCO5
Level: 3
Mol. Weight: 724.97 g/mol
SMILES: O1CCCCC12CCC(O2)C3CCC(O3)C4CCCO4
Level: 2
Mol. Weight: 724.97 g/mol
SMILES: O1CCCC1C2CCC(O2)C3CCCCO3
Level: 2
Mol. Weight: 724.97 g/mol
SMILES: O1CCCCC12CCC(O2)C3CCCO3
Level: 1
Mol. Weight: 724.97 g/mol
SMILES: O1CCCC1C2CCCCO2
Level: 1
Mol. Weight: 724.97 g/mol
SMILES: O1CCCC1C2CCCO2
Level: 1
Mol. Weight: 724.97 g/mol
SMILES: O1CCCC12CCCCO2
Level: 0
Mol. Weight: 724.97 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 724.97 g/mol
SMILES: C1CCOC1
Level: 0
Mol. Weight: 724.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.57
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.690
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 257.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.050
- Plasma Protein Binding
- 29.62
- 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
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 4.470
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -3.380
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.920
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.300
- 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
- -472538.290
- Rat (Acute)
- 4.240
- Rat (Chronic Oral)
- 1.960
- Fathead Minnow
- 606.250
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 50846.370
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 3.290
- Log(P)
- 5.68
- Log S
- -4.8
- Log(Vapor Pressure)
- -1626.75
- Melting Point
- 118.64
- pKa Acid
- 2.67
- pKa Basic
- 6.24
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.8593 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8118 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.7545 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7328 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7309 |