(3R,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one
| Internal ID | 55bb5100-cc16-46c2-90de-fcde50ef90ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | (3R,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9,11,17-18H,5-8H2,1-4H3/t9-,11-,13-,14-,15-/m0/s1 |
| InChI Key | LZQPXRLCHCOCTF-LCLLMFOLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/085928a0-86b6-11ee-a610-dd4009028cad.jpg "2D Structure of (3R,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.6674 | 66.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5850 | 58.50% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6698 | 66.98% |
| P-glycoprotein inhibitior | - | 0.9465 | 94.65% |
| P-glycoprotein substrate | - | 0.8573 | 85.73% |
| CYP3A4 substrate | + | 0.5511 | 55.11% |
| CYP2C9 substrate | - | 0.8272 | 82.72% |
| CYP2D6 substrate | - | 0.8035 | 80.35% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.7883 | 78.83% |
| CYP2C19 inhibition | - | 0.8625 | 86.25% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.7319 | 73.19% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6010 | 60.10% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.5735 | 57.35% |
| Skin irritation | + | 0.5562 | 55.62% |
| Skin corrosion | - | 0.8991 | 89.91% |
| Ames mutagenesis | - | 0.5028 | 50.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7344 | 73.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6275 | 62.75% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8224 | 82.24% |
| Acute Oral Toxicity (c) | III | 0.3511 | 35.11% |
| Estrogen receptor binding | + | 0.5501 | 55.01% |
| Androgen receptor binding | + | 0.6286 | 62.86% |
| Thyroid receptor binding | + | 0.6270 | 62.70% |
| Glucocorticoid receptor binding | - | 0.6092 | 60.92% |
| Aromatase binding | - | 0.5103 | 51.03% |
| PPAR gamma | - | 0.6682 | 66.82% |
| Honey bee toxicity | - | 0.9250 | 92.50% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9223 | 92.23% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.89% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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 | 21578515 |
| LOTUS | LTS0016731 |
| wikiData | Q104665542 |