5,7a-Dihydroxy-13-normarasm-8-one
| Internal ID | 46465bf1-9e07-457f-a680-2932c26337f3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1aR,2R,3aR,6aS,6bR)-2-hydroxy-1a-(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one |
| SMILES (Canonical) | CC1(CC2C(C1)C3(CC3(C(C2=O)O)CO)C)C |
| SMILES (Isomeric) | C[C@]12C[C@]1([C@H](C(=O)[C@H]3[C@@H]2CC(C3)(C)C)O)CO |
| InChI | InChI=1S/C14H22O3/c1-12(2)4-8-9(5-12)13(3)6-14(13,7-15)11(17)10(8)16/h8-9,11,15,17H,4-7H2,1-3H3/t8-,9+,11+,13-,14-/m1/s1 |
| InChI Key | LKWOQLJTZSWEKE-YHSMRFHHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1aR,2R,3aR,6aS,6bR)-2-hydroxy-1a-(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa[e]inden-3-one |
| (1aR,2R,3aR,6aS,6bR)-2-hydroxy-1a-(hydroxymethyl)-5,5,6b-trimethyl-1,2,3a,4,6,6a-hexahydrocyclopropa(e)inden-3-one |
| RefChem:101409 |
| CHEBI:222019 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.6042 | 60.42% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6440 | 64.40% |
| OATP2B1 inhibitior | - | 0.8444 | 84.44% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | - | 0.8620 | 86.20% |
| P-glycoprotein inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein substrate | - | 0.8849 | 88.49% |
| CYP3A4 substrate | + | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.8343 | 83.43% |
| CYP2C9 inhibition | - | 0.5520 | 55.20% |
| CYP2C19 inhibition | - | 0.7802 | 78.02% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.6540 | 65.40% |
| CYP2C8 inhibition | - | 0.9358 | 93.58% |
| CYP inhibitory promiscuity | - | 0.8393 | 83.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.5782 | 57.82% |
| Skin irritation | - | 0.7113 | 71.13% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7369 | 73.69% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7564 | 75.64% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5215 | 52.15% |
| Acute Oral Toxicity (c) | III | 0.5406 | 54.06% |
| Estrogen receptor binding | + | 0.5622 | 56.22% |
| Androgen receptor binding | + | 0.6446 | 64.46% |
| Thyroid receptor binding | - | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.7309 | 73.09% |
| Aromatase binding | + | 0.5943 | 59.43% |
| PPAR gamma | - | 0.6318 | 63.18% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 95.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.46% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.86% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.47% | 89.34% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.64% | 95.93% |
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 | 13943331 |
| LOTUS | LTS0077369 |
| wikiData | Q77506269 |