10-Methoxy-3,3,6a,12b-tetramethyl-1,2,4,4a,5,6,12,12a-octahydrobenzo[a]xanthene
| Internal ID | df72b6fd-63e0-4526-80da-1e7b4855c27f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 10-methoxy-3,3,6a,12b-tetramethyl-1,2,4,4a,5,6,12,12a-octahydrobenzo[a]xanthene |
| SMILES (Canonical) | CC1(CCC2(C(C1)CCC3(C2CC4=C(O3)C=CC(=C4)OC)C)C)C |
| SMILES (Isomeric) | CC1(CCC2(C(C1)CCC3(C2CC4=C(O3)C=CC(=C4)OC)C)C)C |
| InChI | InChI=1S/C22H32O2/c1-20(2)10-11-21(3)16(14-20)8-9-22(4)19(21)13-15-12-17(23-5)6-7-18(15)24-22/h6-7,12,16,19H,8-11,13-14H2,1-5H3 |
| InChI Key | OTQYXSRTAPOZDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O2 |
| Molecular Weight | 328.50 g/mol |
| Exact Mass | 328.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Methoxy-3,3,6a,12b-tetramethyl-1,2,4,4a,5,6,12,12a-octahydrobenzo[a]xanthene](https://plantaedb.com/storage/docs/compounds/2023/11/10-methoxy-336a12b-tetramethyl-1244a561212a-octahydrobenzoaxanthene.jpg "2D Structure of 10-Methoxy-3,3,6a,12b-tetramethyl-1,2,4,4a,5,6,12,12a-octahydrobenzo[a]xanthene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9119 | 91.19% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6954 | 69.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9759 | 97.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4652 | 46.52% |
| P-glycoprotein inhibitior | - | 0.4931 | 49.31% |
| P-glycoprotein substrate | - | 0.7965 | 79.65% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | + | 0.6180 | 61.80% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.5560 | 55.60% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | - | 0.6164 | 61.64% |
| CYP2C8 inhibition | - | 0.6294 | 62.94% |
| CYP inhibitory promiscuity | - | 0.8817 | 88.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6790 | 67.90% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9715 | 97.15% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7488 | 74.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.7279 | 72.79% |
| Estrogen receptor binding | + | 0.7447 | 74.47% |
| Androgen receptor binding | + | 0.5266 | 52.66% |
| Thyroid receptor binding | + | 0.8475 | 84.75% |
| Glucocorticoid receptor binding | + | 0.6313 | 63.13% |
| Aromatase binding | + | 0.7463 | 74.63% |
| PPAR gamma | + | 0.5416 | 54.16% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9111 | 91.11% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.48% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.13% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.07% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.53% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.18% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.49% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.07% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.01% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.43% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.08% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.26% | 91.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.85% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.96% | 82.69% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.70% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.24% | 93.40% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.14% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.90% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162938222 |
| LOTUS | LTS0072854 |
| wikiData | Q105199763 |