(1R,2R,3S,4S,5R,9R,10S,13S)-2,3-dihydroxy-5,9-dimethyl-14-methylidene-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | fe8a3788-584e-4920-bdf0-738b82af7039 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2R,3S,4S,5R,9R,10S,13S)-2,3-dihydroxy-5,9-dimethyl-14-methylidene-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-10-8-20-9-11(10)7-12(21)14(20)18(2)5-4-6-19(3,17(24)25)15(18)13(22)16(20)23/h11,13-16,22-23H,1,4-9H2,2-3H3,(H,24,25)/t11-,13+,14+,15+,16+,18+,19-,20+/m1/s1 |
| InChI Key | ZAPSETLSDTWUQE-VAEMSJHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,4S,5R,9R,10S,13S)-2,3-dihydroxy-5,9-dimethyl-14-methylidene-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d24aca00-84a5-11ee-b1ad-27de12f29f01.jpg "2D Structure of (1R,2R,3S,4S,5R,9R,10S,13S)-2,3-dihydroxy-5,9-dimethyl-14-methylidene-11-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | + | 0.5100 | 51.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8406 | 84.06% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.8314 | 83.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5944 | 59.44% |
| BSEP inhibitior | - | 0.7374 | 73.74% |
| P-glycoprotein inhibitior | - | 0.8506 | 85.06% |
| P-glycoprotein substrate | - | 0.7264 | 72.64% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.9027 | 90.27% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.7674 | 76.74% |
| CYP2C8 inhibition | - | 0.8012 | 80.12% |
| CYP inhibitory promiscuity | - | 0.9708 | 97.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6325 | 63.25% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8578 | 85.78% |
| Skin irritation | + | 0.5799 | 57.99% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4811 | 48.11% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7183 | 71.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5860 | 58.60% |
| Acute Oral Toxicity (c) | III | 0.4495 | 44.95% |
| Estrogen receptor binding | + | 0.6457 | 64.57% |
| Androgen receptor binding | + | 0.6476 | 64.76% |
| Thyroid receptor binding | + | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.6335 | 63.35% |
| PPAR gamma | - | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.9059 | 90.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.19% | 96.77% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.12% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.45% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.21% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.62% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.51% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163044697 |
| LOTUS | LTS0234126 |
| wikiData | Q105370030 |