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Mutenone
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone
| Canonical Smiles | COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C)(C)C |
|---|---|
| InChI | InChI=1S/C26H24O5/c1-25(2)10-8-15-12-18-22(13-21(15)31-25)29-14-19(23(18)27)16-6-7-20-17(24(16)28-5)9-11-26(3,4)30-20/h6-14H,1-5H3 |
| InChIKey | JANOATQYNVFIDV-UHFFFAOYSA-N |
| Formula | C26H24O5 |
| HBA | 5 |
| HBD | 0 |
| MW | 416.47 |
| Rotatable Bonds | 2 |
| TPSA | 57.9 |
| LogP | 5.84 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.27 |
| Exact Mass | 416.16 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mundulea sericea | Leguminosae/Fabaceae | Plantae | 54460 |
Showing of synonyms
Mutenone
Munetone
7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethylpyrano(3,2-g)chromen-6-one
CHEMBL463492
CHEBI:185843
LMPK12050078
CPRiL:
361438
SMILES: O1CC=Cc(c2)c1cc(c23)occ(c3=O)-c(c4)ccc(c45)OCC=C5
Level: 1
Mol. Weight: 416.47 g/mol
SMILES: O=c1ccoc(c12)cc3c(c2)C=CCO3
Level: 0
Mol. Weight: 416.47 g/mol
SMILES: C1=CCOc(c12)cccc2
Level: 0
Mol. Weight: 416.47 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.87
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.48
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.68
- Plasma Protein Binding
- 73.1
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.87
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.28
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.83
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.73
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -48.35
- Rat (Acute)
- 3.8
- Rat (Chronic Oral)
- 1.37
- Fathead Minnow
- 5.83
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 520.69
- Hydration Free Energy
- -3.89
- Log(D) at pH=7.4
- 4.14
- Log(P)
- 6.13
- Log S
- -6.18
- Log(Vapor Pressure)
- -8.83
- Melting Point
- 195.94
- pKa Acid
- 9.87
- pKa Basic
- 5.97
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Na(+):neurotransmitter symporter (Snf family) | O67854 | O67854_AQUAE | Aquifex aeolicus | 3 | 0.9350 |
| Beta-2-microglobulin | P61769 | B2MG_HUMAN | Homo sapiens | 3 | 0.8775 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 3 | 0.8719 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8658 |
| Thymidylate synthase | P00469 | TYSY_LACCA | Lacticaseibacillus casei | 3 | 0.8341 |
| Gag-Pol polyprotein | P03367 | POL_HV1BR | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8198 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7288 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7247 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.7236 |
| 4-hydroxyphenylacetate 3-monooxygenase | Q8YHT7 | Q8YHT7_BRUME | Brucella melitensis biotype 1 | 2 | 0.7210 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7209 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7187 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7162 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 2 | 0.7134 |
| CREB-binding protein | Q92793 | CBP_HUMAN | Homo sapiens | 3 | 0.7130 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7126 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7084 |
| Soluble cytochrome b562 | P0ABE7 | C562_ECOLX | Escherichia coli | 4 | 0.7057 |