5-[12-(Bromomethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol
| Internal ID | 582eed6f-de17-41e0-8068-d0c4d07744f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 5-[12-(bromomethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol |
| SMILES (Canonical) | CC1CC2=C3C1=CC4(CC(C(C4C3CCC2=CBr)(C)CC(C(C(C)(CO)O)O)O)O)C |
| SMILES (Isomeric) | CC1CC2=C3C1=CC4(CC(C(C4C3CCC2=CBr)(C)CC(C(C(C)(CO)O)O)O)O)C |
| InChI | InChI=1S/C25H37BrO5/c1-13-7-16-14(11-26)5-6-15-20(16)17(13)8-23(2)10-19(29)24(3,21(15)23)9-18(28)22(30)25(4,31)12-27/h8,11,13,15,18-19,21-22,27-31H,5-7,9-10,12H2,1-4H3 |
| InChI Key | YYAQDQSNICELJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H37BrO5 |
| Molecular Weight | 497.50 g/mol |
| Exact Mass | 496.18244 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[12-(Bromomethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/db1ade90-853b-11ee-ac13-c936f6f346a3.jpg "2D Structure of 5-[12-(Bromomethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | - | 0.5309 | 53.09% |
| Blood Brain Barrier | + | 0.8149 | 81.49% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5699 | 56.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9074 | 90.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7150 | 71.50% |
| BSEP inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein inhibitior | - | 0.7766 | 77.66% |
| P-glycoprotein substrate | + | 0.5070 | 50.70% |
| CYP3A4 substrate | + | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 0.7883 | 78.83% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.8787 | 87.87% |
| CYP2C9 inhibition | - | 0.8699 | 86.99% |
| CYP2C19 inhibition | - | 0.8580 | 85.80% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.8888 | 88.88% |
| CYP2C8 inhibition | + | 0.5903 | 59.03% |
| CYP inhibitory promiscuity | - | 0.8991 | 89.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.6563 | 65.63% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9765 | 97.65% |
| Skin irritation | + | 0.4940 | 49.40% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8560 | 85.60% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7661 | 76.61% |
| Acute Oral Toxicity (c) | III | 0.7097 | 70.97% |
| Estrogen receptor binding | + | 0.8643 | 86.43% |
| Androgen receptor binding | + | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.7019 | 70.19% |
| Glucocorticoid receptor binding | + | 0.8547 | 85.47% |
| Aromatase binding | + | 0.6814 | 68.14% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7717 | 77.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.92% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.12% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.10% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.42% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.59% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.90% | 92.88% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.13% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.24% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.73% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.19% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
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 | 85089831 |
| LOTUS | LTS0213398 |
| wikiData | Q104202181 |