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Alterporriol W
- Family: Fungi - Pleosporaceae
- Kingdom: Fungi
- Class: Anthraquinone
| Canonical Smiles | COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(c(c(c1)C)O)c1c(O)c(C)cc2c1C(=O)c1c(C2=O)cc(cc1O)OC |
|---|---|
| InChI | InChI=1S/C32H22O10/c1-11-5-15-23(31(39)21-17(29(15)37)7-13(41-3)9-19(21)33)25(27(11)35)26-24-16(6-12(2)28(26)36)30(38)18-8-14(42-4)10-20(34)22(18)32(24)40/h5-10,33-36H,1-4H3 |
| InChIKey | YMUYQXVUCQBXAD-UHFFFAOYSA-N |
| Formula | C32H22O10 |
| HBA | 10 |
| HBD | 4 |
| MW | 566.52 |
| Rotatable Bonds | 3 |
| TPSA | 167.66 |
| LogP | 4.36 |
| Number Rings | 6 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.12 |
| Exact Mass | 566.12 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Stemphylium globuliferum | Pleosporaceae | Fungi | 245170 |
Showing of synonyms
Alterporriol W
Alterporriol V
CHEMBL3335040
SCHEMBL23522375
CHEBI:218310
1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione
1-(4,6-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-4,6-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione
- Moussa M, Ebrahim W, et al. (2016). Tetrahydroanthraquinone derivatives from the mangrove-derived endophytic fungus Stemphylium globuliferum.. Tetrahedron Letters, 2016, 57(36), 4074–4078.. [View]
No compound-protein relationship available.
SMILES: c1cccc(C2=O)c1C(=O)c(c23)cccc3-c4cccc(c45)C(=O)c6c(C5=O)cccc6
Level: 1
Mol. Weight: 566.52 g/mol
SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3
Level: 0
Mol. Weight: 566.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.54
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.810
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 5.89
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.140
- Plasma Protein Binding
- 83.04
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.580
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.250
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.810
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.510
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -11309.750
- Rat (Acute)
- 2.490
- Rat (Chronic Oral)
- 3.860
- Fathead Minnow
- 31.880
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 516.730
- Hydration Free Energy
- -2.970
- Log(D) at pH=7.4
- 3.960
- Log(P)
- 5.98
- Log S
- -9.03
- Log(Vapor Pressure)
- -12.13
- Melting Point
- 336.6
- pKa Acid
- 8.89
- pKa Basic
- 1.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8997 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8568 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.8434 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 3 | 0.8406 |
| FMN-dependent NAD(P)H:quinone oxidoreductase 1 | Q9I5F3 | AZOR1_PSEAE | Pseudomonas aeruginosa | 3 | 0.8344 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.8246 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 3 | 0.8232 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8174 |
| Catechol O-methyltransferase | P22734 | COMT_RAT | Rattus norvegicus | 3 | 0.8113 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8084 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.8077 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.7891 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.7884 |
| Cytosolic IMP-GMP specific 5'-nucleotidase | Q5ZZB6 | Q5ZZB6_LEGPH | Legionella pneumophila subsp. pneumophila | 4 | 0.7809 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7788 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.7750 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7460 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7347 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7250 |
| Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.7228 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7099 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 4 | 0.7093 |
| Protein ppBat | Q8A8A4 | Q8A8A4_BACTN | Bacteroides thetaiotaomicron VPI-5482 | 3 | 0.7018 |
| 5-formyltetrahydrofolate cyclo-ligase | P75430 | MTHFS_MYCPN | Mycoplasma pneumoniae | 2 | 0.7017 |