(1aR,3R,4aR,7R,7aR,7bR)-1,1,3,7-tetramethyl-1a,2,4,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-3,7-diol
| Internal ID | 35ceb84b-c066-4e65-af49-a45d00dbf5c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (1aR,3R,4aR,7R,7aR,7bR)-1,1,3,7-tetramethyl-1a,2,4,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-3,7-diol |
| SMILES (Canonical) | CC1(C2C1C3C(CCC3(C)O)CC(C2)(C)O)C |
| SMILES (Isomeric) | C[C@]1(CC[C@H]2[C@@H]1[C@H]3[C@H](C3(C)C)C[C@](C2)(C)O)O |
| InChI | InChI=1S/C15H26O2/c1-13(2)10-8-14(3,16)7-9-5-6-15(4,17)11(9)12(10)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15-/m1/s1 |
| InChI Key | TYUOUBYXWCSPRN-XZSFVTMWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aR,3R,4aR,7R,7aR,7bR)-1,1,3,7-tetramethyl-1a,2,4,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/10d1c6f0-7f20-11ee-8d43-3fb655fe829d.jpg "2D Structure of (1aR,3R,4aR,7R,7aR,7bR)-1,1,3,7-tetramethyl-1a,2,4,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7181 | 71.81% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5407 | 54.07% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9305 | 93.05% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | - | 0.9407 | 94.07% |
| P-glycoprotein substrate | - | 0.8716 | 87.16% |
| CYP3A4 substrate | + | 0.5568 | 55.68% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.7422 | 74.22% |
| CYP3A4 inhibition | - | 0.9260 | 92.60% |
| CYP2C9 inhibition | - | 0.7122 | 71.22% |
| CYP2C19 inhibition | - | 0.7999 | 79.99% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | + | 0.6433 | 64.33% |
| CYP2C8 inhibition | - | 0.8269 | 82.69% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | + | 0.6676 | 66.76% |
| Skin irritation | + | 0.5375 | 53.75% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5462 | 54.62% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5170 | 51.70% |
| skin sensitisation | + | 0.5420 | 54.20% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6979 | 69.79% |
| Acute Oral Toxicity (c) | III | 0.7647 | 76.47% |
| Estrogen receptor binding | - | 0.5131 | 51.31% |
| Androgen receptor binding | - | 0.6182 | 61.82% |
| Thyroid receptor binding | - | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | - | 0.5078 | 50.78% |
| Aromatase binding | - | 0.5721 | 57.21% |
| PPAR gamma | - | 0.8355 | 83.55% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7584 | 75.84% |
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 | 93.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.28% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.59% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.17% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.95% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.28% | 98.99% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.40% | 95.38% |
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 | 15143693 |
| LOTUS | LTS0245683 |
| wikiData | Q105267741 |