1-[(2R,3R,3aR,4S,7R,7aR)-3,7a-dihydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-2-yl]ethanone
| Internal ID | 64594853-99fb-4896-93d0-397e431e9d55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[(2R,3R,3aR,4S,7R,7aR)-3,7a-dihydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-2-yl]ethanone |
| SMILES (Canonical) | CC1CCC(C2C1(CC(C2O)C(=O)C)O)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]([C@H]2[C@]1(C[C@H]([C@@H]2O)C(=O)C)O)C(C)C |
| InChI | InChI=1S/C15H26O3/c1-8(2)11-6-5-9(3)15(18)7-12(10(4)16)14(17)13(11)15/h8-9,11-14,17-18H,5-7H2,1-4H3/t9-,11+,12+,13-,14+,15-/m1/s1 |
| InChI Key | XPEOIYWRHYTKDP-OJVJDFQCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-[(2R,3R,3aR,4S,7R,7aR)-3,7a-dihydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/52e02090-81a1-11ee-a77a-0f0c0ca81f58.jpg "2D Structure of 1-[(2R,3R,3aR,4S,7R,7aR)-3,7a-dihydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-2-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6478 | 64.78% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6690 | 66.90% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein substrate | - | 0.6851 | 68.51% |
| CYP3A4 substrate | + | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7592 | 75.92% |
| CYP3A4 inhibition | - | 0.8715 | 87.15% |
| CYP2C9 inhibition | - | 0.6861 | 68.61% |
| CYP2C19 inhibition | - | 0.8965 | 89.65% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.6813 | 68.13% |
| CYP2C8 inhibition | - | 0.9521 | 95.21% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.7941 | 79.41% |
| Skin irritation | + | 0.6820 | 68.20% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7787 | 77.87% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5776 | 57.76% |
| skin sensitisation | - | 0.6179 | 61.79% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4635 | 46.35% |
| Acute Oral Toxicity (c) | III | 0.3536 | 35.36% |
| Estrogen receptor binding | - | 0.6511 | 65.11% |
| Androgen receptor binding | - | 0.5711 | 57.11% |
| Thyroid receptor binding | - | 0.4947 | 49.47% |
| Glucocorticoid receptor binding | - | 0.5707 | 57.07% |
| Aromatase binding | - | 0.8560 | 85.60% |
| PPAR gamma | - | 0.6928 | 69.28% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9311 | 93.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.03% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.97% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.83% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.07% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.58% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.03% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.94% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.94% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.03% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.33% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 81.09% | 96.01% |
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 | 16086510 |
| LOTUS | LTS0064836 |
| wikiData | Q105338263 |