(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Internal ID | 20075481-21bd-4b06-b35f-3e766e6a848c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O |
| InChI | InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19+,20-/m1/s1 |
| InChI Key | NIKHGUQULKYIGE-JSQCUCEHSA-N |
| Popularity | 37 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 | 5.40 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 20316-84-1 |
| Kaur-16-en-18-oic acid, (4.beta.)- |
| 4-epi-kaurenic acid |
| CHEMBL1076299 |
| AKOS040750568 |
![2D Structure of (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/07/cb88f0e0-253f-11ee-bf12-1f88268394e6.jpg "2D Structure of (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8245 | 82.45% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3970 | 39.70% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | - | 0.2872 | 28.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4646 | 46.46% |
| P-glycoprotein inhibitior | - | 0.8115 | 81.15% |
| P-glycoprotein substrate | - | 0.8130 | 81.30% |
| CYP3A4 substrate | + | 0.5912 | 59.12% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.8363 | 83.63% |
| CYP2C9 inhibition | - | 0.5120 | 51.20% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.7107 | 71.07% |
| CYP2C8 inhibition | - | 0.7803 | 78.03% |
| CYP inhibitory promiscuity | - | 0.8977 | 89.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | - | 0.5826 | 58.26% |
| Skin irritation | - | 0.6477 | 64.77% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3972 | 39.72% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.6985 | 69.85% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5743 | 57.43% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | III | 0.7502 | 75.02% |
| Estrogen receptor binding | + | 0.7156 | 71.56% |
| Androgen receptor binding | - | 0.4820 | 48.20% |
| Thyroid receptor binding | + | 0.6510 | 65.10% |
| Glucocorticoid receptor binding | + | 0.8614 | 86.14% |
| Aromatase binding | + | 0.6811 | 68.11% |
| PPAR gamma | - | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.02% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.71% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.24% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11722476 |
| NPASS | NPC244708 |
| LOTUS | LTS0198693 |
| wikiData | Q105179850 |