(16S)-16-Hydroxy-13,16-secotrachyloba-13-ene-3-one
| Internal ID | a9e96282-177c-4284-ae81-db2eac9b5553 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1R,4S,9S,10S,12R,16S)-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one |
| SMILES (Canonical) | CC1(C2CCC34CC(C(CC3C2(CCC1=O)C)C=C4)(C)O)C |
| SMILES (Isomeric) | C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H](C=C3)[C@@](C4)(C)O)(C)C |
| InChI | InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1 |
| InChI Key | AFZCVSRIUXFFJO-NJQZYEBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (16S)-16-Hydroxy-13,16-secotrachyloba-13-ene-3-one |
| Atis-13-en-3-one, 16-hydroxy-, (5beta,8alpha,9beta,10alpha,12alpha)- |
| 119642-81-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7668 | 76.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7424 | 74.24% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6927 | 69.27% |
| P-glycoprotein inhibitior | - | 0.6808 | 68.08% |
| P-glycoprotein substrate | - | 0.8165 | 81.65% |
| CYP3A4 substrate | + | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.6996 | 69.96% |
| CYP2D6 inhibition | - | 0.9639 | 96.39% |
| CYP1A2 inhibition | - | 0.7190 | 71.90% |
| CYP2C8 inhibition | - | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | + | 0.6731 | 67.31% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5681 | 56.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5674 | 56.74% |
| skin sensitisation | + | 0.6338 | 63.38% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4636 | 46.36% |
| Acute Oral Toxicity (c) | III | 0.8050 | 80.50% |
| Estrogen receptor binding | + | 0.8377 | 83.77% |
| Androgen receptor binding | + | 0.5593 | 55.93% |
| Thyroid receptor binding | + | 0.6996 | 69.96% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.6445 | 64.45% |
| PPAR gamma | - | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.8876 | 88.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 91.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.98% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.75% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.41% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.69% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.81% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.21% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.69% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.51% | 95.93% |
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compound!
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