8-Hydroxy-16-[3-hydroxy-4-(4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
| Internal ID | 657fa3db-da06-4048-8b7d-c177a2e5ed1f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8-hydroxy-16-[3-hydroxy-4-(4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O8/c1-20(2)33-26(8)29(37)19-36(42-12,44-33)28(10)32(39)27(9)34-30(41-11)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-25(7)35(40)43-34/h13-15,17-18,20,23-24,26-34,37-39H,16,19H2,1-12H3 |
| InChI Key | RKUVBVJPAMVHBK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60O8 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-16-[3-hydroxy-4-(4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/76a74000-83d1-11ee-8571-554dd0bd3fd9.jpg "2D Structure of 8-Hydroxy-16-[3-hydroxy-4-(4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl)pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8508 | 85.08% |
| Caco-2 | - | 0.8036 | 80.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6610 | 66.10% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9275 | 92.75% |
| P-glycoprotein inhibitior | + | 0.7334 | 73.34% |
| P-glycoprotein substrate | + | 0.7101 | 71.01% |
| CYP3A4 substrate | + | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.8037 | 80.37% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | + | 0.6146 | 61.46% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5949 | 59.49% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9159 | 91.59% |
| Skin irritation | - | 0.6502 | 65.02% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6456 | 64.56% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5085 | 50.85% |
| skin sensitisation | - | 0.7635 | 76.35% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5059 | 50.59% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.7407 | 74.07% |
| Androgen receptor binding | + | 0.6063 | 60.63% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.6873 | 68.73% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | + | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.6092 | 60.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7557 | 75.57% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.85% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.69% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.58% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.45% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.34% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.78% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.66% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.03% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.01% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.72% | 97.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.71% | 96.77% |
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 | 162814855 |
| LOTUS | LTS0027527 |
| wikiData | Q104196699 |