(1aS,4S,4aS,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,6,7-triol
| Internal ID | 6599bc5b-98ff-4a17-bd63-00f7a35a8009 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | (1aS,4S,4aS,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,6,7-triol |
| SMILES (Canonical) | CC1(C2C1C3C(CC(C3(C)O)O)C(CC2)(C)O)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2[C@H](C2(C)C)[C@@H]3[C@@H]1C[C@H]([C@@]3(C)O)O)O |
| InChI | InChI=1S/C15H26O3/c1-13(2)8-5-6-14(3,17)9-7-10(16)15(4,18)12(9)11(8)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11-,12-,14-,15+/m0/s1 |
| InChI Key | AZZJOWDXPGWOCM-RVXSEFIVSA-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) | 60.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1aS,4S,4aS,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,6,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e7e75bd0-8672-11ee-ad21-590d5ae26ff5.jpg "2D Structure of (1aS,4S,4aS,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,6,7-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.5764 | 57.64% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5630 | 56.30% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | + | 0.5905 | 59.05% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7429 | 74.29% |
| CYP3A4 inhibition | - | 0.8611 | 86.11% |
| CYP2C9 inhibition | - | 0.7148 | 71.48% |
| CYP2C19 inhibition | - | 0.7431 | 74.31% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.5810 | 58.10% |
| CYP2C8 inhibition | - | 0.8447 | 84.47% |
| CYP inhibitory promiscuity | - | 0.9662 | 96.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.6367 | 63.67% |
| Skin irritation | + | 0.5443 | 54.43% |
| Skin corrosion | - | 0.9020 | 90.20% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6049 | 60.49% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5911 | 59.11% |
| skin sensitisation | - | 0.6026 | 60.26% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5760 | 57.60% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | - | 0.5461 | 54.61% |
| Androgen receptor binding | - | 0.4900 | 49.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5887 | 58.87% |
| Aromatase binding | - | 0.6353 | 63.53% |
| PPAR gamma | - | 0.7961 | 79.61% |
| Honey bee toxicity | - | 0.7885 | 78.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8854 | 88.54% |
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 | 94.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.86% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.43% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.42% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.20% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.63% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.95% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.70% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.92% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.82% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.52% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.41% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.40% | 95.58% |
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 | 16091541 |
| LOTUS | LTS0135693 |
| wikiData | Q104922027 |