(1S,2R,5S,8S,9S,12S,13R,14R,15R,16S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
| Internal ID | ce8faa72-596e-48dd-a2be-10ef583a8b9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1S,2R,5S,8S,9S,12S,13R,14R,15R,16S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23-,24-,27-,28-,29?,30-/m0/s1 |
| InChI Key | OVZIMEDUADJHPN-WODFMQIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,8S,9S,12S,13R,14R,15R,16S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione](https://plantaedb.com/storage/docs/compounds/2023/11/08d7ffc0-854f-11ee-92a8-0b1e8fb5fd72.jpg "2D Structure of (1S,2R,5S,8S,9S,12S,13R,14R,15R,16S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.6885 | 68.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7149 | 71.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6303 | 63.03% |
| BSEP inhibitior | + | 0.5558 | 55.58% |
| P-glycoprotein inhibitior | - | 0.4459 | 44.59% |
| P-glycoprotein substrate | - | 0.5075 | 50.75% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.7499 | 74.99% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.7819 | 78.19% |
| CYP2C8 inhibition | - | 0.6561 | 65.61% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4860 | 48.60% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8923 | 89.23% |
| Skin irritation | + | 0.5791 | 57.91% |
| Skin corrosion | - | 0.8131 | 81.31% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6489 | 64.89% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8075 | 80.75% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | III | 0.3318 | 33.18% |
| Estrogen receptor binding | + | 0.7778 | 77.78% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | + | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.6661 | 66.61% |
| Aromatase binding | + | 0.7340 | 73.40% |
| PPAR gamma | + | 0.7108 | 71.08% |
| Honey bee toxicity | - | 0.7810 | 78.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9214 | 92.14% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.59% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.64% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.38% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.14% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.22% | 96.61% |
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 | 163185736 |
| LOTUS | LTS0188359 |
| wikiData | Q105201730 |