(4bS,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
| Internal ID | 0d057318-f3ab-4fbc-b5c7-64faf555fbf6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4bS,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(CC3C2(CCCC3(C)C)C)OC)O)OC |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OC)O)OC |
| InChI | InChI=1S/C22H34O3/c1-13(2)14-11-15-16(24-6)12-17-21(3,4)9-8-10-22(17,5)18(15)19(23)20(14)25-7/h11,13,16-17,23H,8-10,12H2,1-7H3/t16-,17-,22-/m0/s1 |
| InChI Key | KEQVPNIOSICVBG-HOIFWPIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8269 | 82.69% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4692 | 46.92% |
| P-glycoprotein inhibitior | - | 0.6872 | 68.72% |
| P-glycoprotein substrate | - | 0.6687 | 66.87% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | + | 0.6106 | 61.06% |
| CYP2D6 substrate | + | 0.4465 | 44.65% |
| CYP3A4 inhibition | - | 0.6530 | 65.30% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.6470 | 64.70% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | + | 0.6909 | 69.09% |
| CYP2C8 inhibition | + | 0.5986 | 59.86% |
| CYP inhibitory promiscuity | - | 0.8601 | 86.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7520 | 75.20% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7939 | 79.39% |
| Skin irritation | - | 0.6018 | 60.18% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6468 | 64.68% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5496 | 54.96% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8775 | 87.75% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.8002 | 80.02% |
| Androgen receptor binding | - | 0.4944 | 49.44% |
| Thyroid receptor binding | + | 0.8604 | 86.04% |
| Glucocorticoid receptor binding | + | 0.7284 | 72.84% |
| Aromatase binding | + | 0.5549 | 55.49% |
| PPAR gamma | + | 0.8298 | 82.98% |
| Honey bee toxicity | - | 0.7677 | 76.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.93% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.92% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.46% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.72% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.68% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.17% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.02% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.85% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.65% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.52% | 92.88% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.33% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.11% | 90.71% |
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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| PubChem | 21159045 |
| NPASS | NPC248807 |
| LOTUS | LTS0068505 |
| wikiData | Q105140144 |