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Physcion bianthrone
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi, Plantae
-
Class: Quinone
- Subclass: Bianthrone
| Canonical Smiles | COc1cc(O)c2c(c1)C(c1c(C2=O)c(O)cc(c1)C)C1c2cc(C)cc(c2C(=O)c2c1cc(OC)cc2O)O |
|---|---|
| InChI | InChI=1S/C32H26O8/c1-13-5-17-25(19-9-15(39-3)11-23(35)29(19)31(37)27(17)21(33)7-13)26-18-6-14(2)8-22(34)28(18)32(38)30-20(26)10-16(40-4)12-24(30)36/h5-12,25-26,33-36H,1-4H3 |
| InChIKey | CZJNLQOXUCEPOH-UHFFFAOYSA-N |
| Formula | C32H26O8 |
| HBA | 8 |
| HBD | 4 |
| MW | 538.55 |
| Rotatable Bonds | 3 |
| TPSA | 133.52 |
| LogP | 5.2 |
| Number Rings | 6 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.19 |
| Exact Mass | 538.16 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Senna sophera | Leguminosae/Fabaceae | Plantae | 948718 |
| 2 | Aspergillus wentii | Trichocomaceae | Fungi | 5066 |
Showing of synonyms
Physcion bianthrone
21871-90-9
Physcion-10,10'-bianthrone
Physciondianthrone
CHEMBL4458918
DTXSID80944473
CZJNLQOXUCEPOH-UHFFFAOYSA-N
4,4',5,5'-Tetrahydroxy-2,2'-dimethoxy-7,7'-dimethyl[9,9'-bianthracene]-10,10'(9H,9'H)-dione
- Alemayehu G, Abegaz BM, et al. (1998). A 1,4-anthraquinone-dihydroanthracenone dimer from Senna sophera. Phytochemistry,1998,48(4),699-702. [View] [PubMed]
- Form I.C, Bonus M, et al. (2019). Xanthone, benzophenone and bianthrone derivatives from the hypersaline lake-derived fungus Aspergillus wentii. Bioorg Med Chem,2019,27(20),115005. [View] [PubMed]
No compound-protein relationship available.
SMILES: c1cccc(C2=O)c1C(c(c23)cccc3)C(c(c45)cccc5)c6c(C4=O)cccc6
Level: 1
Mol. Weight: 538.55 g/mol
SMILES: c1cccc(c12)Cc3c(C2=O)cccc3
Level: 0
Mol. Weight: 538.55 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.65
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.870
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 2.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.320
- Plasma Protein Binding
- 77.65
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- Inhibitor
Excretion
- Clearance
- 7.350
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.460
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.630
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.870
- Micronucleos
- Toxic
- NR-AhR
- Safe
- 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
- Toxic
- T. Pyriformis
- -4554.100
- Rat (Acute)
- 2.320
- Rat (Chronic Oral)
- 3.860
- Fathead Minnow
- 19.000
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 533.590
- Hydration Free Energy
- -2.990
- Log(D) at pH=7.4
- 4.260
- Log(P)
- 7.73
- Log S
- -6.8
- Log(Vapor Pressure)
- -7.58
- Melting Point
- 263.33
- pKa Acid
- 8.54
- pKa Basic
- 3.91
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8596 |
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.8596 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 3 | 0.8545 |
| Acetylcholinesterase | P21836 | ACES_MOUSE | Mus musculus | 3 | 0.8545 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7971 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.7971 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.7905 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q4WP27 | Q4WP27_ASPFU | Aspergillus fumigatus | 3 | 0.7905 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7750 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 3 | 0.7750 |
| Glycylpeptide N-tetradecanoyltransferase | Q4Q5S8 | Q4Q5S8_LEIMA | Leishmania major | 3 | 0.7333 |
| Glycylpeptide N-tetradecanoyltransferase | Q4Q5S8 | Q4Q5S8_LEIMA | Leishmania major | 3 | 0.7333 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7204 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7204 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7111 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7111 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7028 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7028 |