(3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol
| Internal ID | eb5c0694-b5f7-4b92-8c7e-21de157a8dcb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-13(2)19(22)11-10-17(4)12-20(23)14(3)6-7-16(21)18(20,5)9-8-15(17)19/h8,13,16,21-23H,3,6-7,9-12H2,1-2,4-5H3/t16-,17-,18-,19+,20+/m0/s1 |
| InChI Key | BHLWYXNPQWHDHX-WKWVNEEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 80243-68-1 |
| DTXSID10319190 |
| NSC-341591 |
| DOLASTA-1 (15), 4,9,14-TRIHYDROXY B704730 |
| (1R,3aS,4aR,8S,8aS)-3a,8a-Dimethyl-5-methylidene-1-(propan-2-yl)-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f]azulene-1,4a,8(1H)-triol |
![2D Structure of (3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d3d67890-8627-11ee-b4bf-dddcd7acc05b.jpg "2D Structure of (3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.7236 | 72.36% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5190 | 51.90% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.8806 | 88.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4901 | 49.01% |
| P-glycoprotein inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein substrate | - | 0.7823 | 78.23% |
| CYP3A4 substrate | + | 0.5962 | 59.62% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8994 | 89.94% |
| CYP2C9 inhibition | - | 0.6977 | 69.77% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.7493 | 74.93% |
| CYP2C8 inhibition | - | 0.7142 | 71.42% |
| CYP inhibitory promiscuity | - | 0.7929 | 79.29% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5743 | 57.43% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8126 | 81.26% |
| Skin irritation | + | 0.5519 | 55.19% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5616 | 56.16% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6045 | 60.45% |
| skin sensitisation | - | 0.6353 | 63.53% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4904 | 49.04% |
| Acute Oral Toxicity (c) | I | 0.5785 | 57.85% |
| Estrogen receptor binding | + | 0.5953 | 59.53% |
| Androgen receptor binding | + | 0.6805 | 68.05% |
| Thyroid receptor binding | + | 0.6948 | 69.48% |
| Glucocorticoid receptor binding | + | 0.6818 | 68.18% |
| Aromatase binding | + | 0.7350 | 73.50% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.8610 | 86.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 97.25% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.18% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.03% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 334777 |
| LOTUS | LTS0056065 |
| wikiData | Q82075517 |