(1R,2R,5S,8R,9S,12R,13R,14S,15R,16R,17S,20S,21S,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22-dione
| Internal ID | 65705c57-d497-4578-9f9c-e5728f1b53fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,2R,5S,8R,9S,12R,13R,14S,15R,16R,17S,20S,21S,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22-dione |
| SMILES (Canonical) | CC1CC2C3C(C14C2C(CCC5C4OC(=O)C5C)(C)O)C(=C6C3C(CCC7C6OC(=O)C7C)(C)O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@@]14[C@@H]2[C@@](CC[C@@H]5[C@@H]4OC(=O)[C@H]5C)(C)O)C(=C6[C@@H]3[C@](CC[C@@H]7[C@@H]6OC(=O)[C@@H]7C)(C)O)C |
| InChI | InChI=1S/C30H42O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h12-14,16-18,20-25,33-34H,7-11H2,1-6H3/t12-,13-,14+,16+,17+,18-,20+,21+,22+,23+,24+,25+,28-,29+,30-/m1/s1 |
| InChI Key | GHODAOZUPBDHHO-RLGVNPEGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5S,8R,9S,12R,13R,14S,15R,16R,17S,20S,21S,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22-dione](https://plantaedb.com/storage/docs/compounds/2023/11/01734b50-8327-11ee-b8de-711217f89611.jpg "2D Structure of (1R,2R,5S,8R,9S,12R,13R,14S,15R,16R,17S,20S,21S,24S,25R)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6473 | 64.73% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7564 | 75.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5842 | 58.42% |
| BSEP inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | - | 0.4619 | 46.19% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.6672 | 66.72% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8166 | 81.66% |
| CYP2C9 inhibition | - | 0.8453 | 84.53% |
| CYP2C19 inhibition | - | 0.9278 | 92.78% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.6197 | 61.97% |
| CYP2C8 inhibition | - | 0.6067 | 60.67% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4551 | 45.51% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | + | 0.5907 | 59.07% |
| Skin corrosion | - | 0.8522 | 85.22% |
| Ames mutagenesis | - | 0.6793 | 67.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4178 | 41.78% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6417 | 64.17% |
| skin sensitisation | - | 0.7664 | 76.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7200 | 72.00% |
| Acute Oral Toxicity (c) | III | 0.4056 | 40.56% |
| Estrogen receptor binding | + | 0.8143 | 81.43% |
| Androgen receptor binding | + | 0.7651 | 76.51% |
| Thyroid receptor binding | + | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.7021 | 70.21% |
| Aromatase binding | + | 0.7519 | 75.19% |
| PPAR gamma | + | 0.7059 | 70.59% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 94.52% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.49% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.73% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.10% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.40% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.15% | 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 | 162913101 |
| LOTUS | LTS0169308 |
| wikiData | Q105008631 |