(3R,4S,5aR,7aR,9S,11aS,11bR)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol
| Internal ID | 81ee16d8-e48d-4a90-9d4d-a037031bc947 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (3R,4S,5aR,7aR,9S,11aS,11bR)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1Br)C)CCC(C(O3)CCl)(C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]([C@H](O3)CCl)(C)O)C)(C)C)Br |
| InChI | InChI=1S/C20H34BrClO2/c1-17(2)13-7-11-20(5)14(18(13,3)9-8-15(17)21)6-10-19(4,23)16(12-22)24-20/h13-16,23H,6-12H2,1-5H3/t13-,14+,15-,16+,18-,19+,20+/m0/s1 |
| InChI Key | ZHHBAIGVXXOKRJ-KJMRPAGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34BrClO2 |
| Molecular Weight | 421.80 g/mol |
| Exact Mass | 420.14307 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,4S,5aR,7aR,9S,11aS,11bR)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8bdc7d20-85eb-11ee-9215-1f0f40f5c156.jpg "2D Structure of (3R,4S,5aR,7aR,9S,11aS,11bR)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5653 | 56.53% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5384 | 53.84% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9311 | 93.11% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein inhibitior | - | 0.7879 | 78.79% |
| P-glycoprotein substrate | - | 0.8803 | 88.03% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.5799 | 57.99% |
| CYP2D6 substrate | - | 0.7591 | 75.91% |
| CYP3A4 inhibition | - | 0.7149 | 71.49% |
| CYP2C9 inhibition | - | 0.7161 | 71.61% |
| CYP2C19 inhibition | - | 0.7557 | 75.57% |
| CYP2D6 inhibition | - | 0.8862 | 88.62% |
| CYP1A2 inhibition | - | 0.7826 | 78.26% |
| CYP2C8 inhibition | - | 0.8480 | 84.80% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7859 | 78.59% |
| Carcinogenicity (trinary) | Non-required | 0.6355 | 63.55% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5722 | 57.22% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5103 | 51.03% |
| skin sensitisation | - | 0.6556 | 65.56% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7129 | 71.29% |
| Acute Oral Toxicity (c) | III | 0.6335 | 63.35% |
| Estrogen receptor binding | + | 0.8212 | 82.12% |
| Androgen receptor binding | + | 0.5695 | 56.95% |
| Thyroid receptor binding | + | 0.7463 | 74.63% |
| Glucocorticoid receptor binding | + | 0.8170 | 81.70% |
| Aromatase binding | + | 0.7276 | 72.76% |
| PPAR gamma | + | 0.5718 | 57.18% |
| Honey bee toxicity | - | 0.8362 | 83.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9551 | 95.51% |
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 | 91.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.13% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.66% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.01% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.26% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.59% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.26% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.28% | 95.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.98% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
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 | 10949875 |
| LOTUS | LTS0236181 |
| wikiData | Q105375722 |