(1aS,6bS)-3,6-dimethyl-1-propan-2-yl-1a,2,4,5,6a,6b-hexahydro-1H-cyclopropa[g]inden-6-ol
| Internal ID | 48f3eb43-aaae-4d37-95af-e0d80883771c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1aS,6bS)-3,6-dimethyl-1-propan-2-yl-1a,2,4,5,6a,6b-hexahydro-1H-cyclopropa[g]inden-6-ol |
| SMILES (Canonical) | CC1=C2CCC(C2C3C(C1)C3C(C)C)(C)O |
| SMILES (Isomeric) | CC1=C2CCC(C2[C@H]3[C@@H](C1)C3C(C)C)(C)O |
| InChI | InChI=1S/C15H24O/c1-8(2)12-11-7-9(3)10-5-6-15(4,16)14(10)13(11)12/h8,11-14,16H,5-7H2,1-4H3/t11-,12?,13-,14?,15?/m0/s1 |
| InChI Key | QUEWUJPLBCHMFF-XWBOWKKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1aS,6bS)-3,6-dimethyl-1-propan-2-yl-1a,2,4,5,6a,6b-hexahydro-1H-cyclopropa[g]inden-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1as6bs-36-dimethyl-1-propan-2-yl-1a2456a6b-hexahydro-1h-cyclopropaginden-6-ol.jpg "2D Structure of (1aS,6bS)-3,6-dimethyl-1-propan-2-yl-1a,2,4,5,6a,6b-hexahydro-1H-cyclopropa[g]inden-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7484 | 74.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5404 | 54.04% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9076 | 90.76% |
| P-glycoprotein inhibitior | - | 0.9150 | 91.50% |
| P-glycoprotein substrate | - | 0.7985 | 79.85% |
| CYP3A4 substrate | + | 0.5252 | 52.52% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.9301 | 93.01% |
| CYP2C9 inhibition | - | 0.5916 | 59.16% |
| CYP2C19 inhibition | - | 0.6516 | 65.16% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.6628 | 66.28% |
| CYP2C8 inhibition | - | 0.9098 | 90.98% |
| CYP inhibitory promiscuity | - | 0.8137 | 81.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5620 | 56.20% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | + | 0.7956 | 79.56% |
| Skin irritation | + | 0.6796 | 67.96% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.7980 | 79.80% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4533 | 45.33% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | + | 0.5741 | 57.41% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.7722 | 77.22% |
| Estrogen receptor binding | - | 0.7649 | 76.49% |
| Androgen receptor binding | + | 0.6337 | 63.37% |
| Thyroid receptor binding | + | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | - | 0.5504 | 55.04% |
| Aromatase binding | - | 0.8470 | 84.70% |
| PPAR gamma | - | 0.7601 | 76.01% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 95.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.27% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.79% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.02% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.87% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.48% | 85.11% |
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 | 163193327 |
| LOTUS | LTS0048610 |
| wikiData | Q105228127 |