Takanawaene C
| Internal ID | 1495cbb6-fd08-4203-b467-fbfbed0d30b8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (17Z,19Z,21Z,23Z,25Z)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propan-2-yl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
| SMILES (Canonical) | CC1C=CC=CC=CC=CC=CC(C(C(CC(CC(CCCC(CC(C(C(=O)OC1C(C)C)C)O)O)O)O)O)C)O |
| SMILES (Isomeric) | CC1/C=C\C=C/C=C\C=C/C=C\C(C(C(CC(CC(CCCC(CC(C(C(=O)OC1C(C)C)C)O)O)O)O)O)C)O |
| InChI | InChI=1S/C33H54O8/c1-22(2)32-23(3)15-12-10-8-6-7-9-11-13-18-29(37)24(4)30(38)21-28(36)19-26(34)16-14-17-27(35)20-31(39)25(5)33(40)41-32/h6-13,15,18,22-32,34-39H,14,16-17,19-21H2,1-5H3/b7-6-,10-8-,11-9-,15-12-,18-13- |
| InChI Key | IAGPWEVRXPPSEQ-DISGBCGLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O8 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8830 | 88.30% |
| Caco-2 | - | 0.8184 | 81.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7676 | 76.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6873 | 68.73% |
| P-glycoprotein inhibitior | - | 0.4618 | 46.18% |
| P-glycoprotein substrate | - | 0.6320 | 63.20% |
| CYP3A4 substrate | + | 0.5891 | 58.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.7335 | 73.35% |
| CYP2C9 inhibition | - | 0.8978 | 89.78% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.8748 | 87.48% |
| CYP2C8 inhibition | - | 0.9048 | 90.48% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.7489 | 74.89% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.6082 | 60.82% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7747 | 77.47% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7211 | 72.11% |
| skin sensitisation | - | 0.8103 | 81.03% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5339 | 53.39% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6642 | 66.42% |
| Acute Oral Toxicity (c) | III | 0.4707 | 47.07% |
| Estrogen receptor binding | + | 0.7689 | 76.89% |
| Androgen receptor binding | - | 0.5308 | 53.08% |
| Thyroid receptor binding | + | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.6146 | 61.46% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6026 | 60.26% |
| Honey bee toxicity | - | 0.7645 | 76.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8703 | 87.03% |
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 | 93.95% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.39% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.47% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.11% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.09% | 89.00% |
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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| There are no matching plants. |
| PubChem | 101248603 |
| LOTUS | LTS0255254 |
| wikiData | Q105036091 |