Disydonol C
| Internal ID | f352c5de-c704-44db-9296-ae1b1809144f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[[3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl]methyl]-5-(hydroxymethyl)-2-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenol |
| SMILES (Canonical) | CC(C)CCCC(C)(C1=C(C=C(C=C1)CC2=CC(=C(C=C2CO)O)C(C)(CCCC(C)C)O)O)O |
| SMILES (Isomeric) | CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)CC2=CC(=C(C=C2CO)O)[C@](C)(CCCC(C)C)O)O)O |
| InChI | InChI=1S/C30H46O5/c1-20(2)9-7-13-29(5,34)25-12-11-22(16-27(25)32)15-23-17-26(28(33)18-24(23)19-31)30(6,35)14-8-10-21(3)4/h11-12,16-18,20-21,31-35H,7-10,13-15,19H2,1-6H3/t29-,30-/m0/s1 |
| InChI Key | IVRQFCVGCSKHLJ-KYJUHHDHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| 4-[[3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenyl]methyl]-5-(hydroxymethyl)-2-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenol |
| 4-((3-hydroxy-4-((2S)-2-hydroxy-6-methylheptan-2-yl)phenyl)methyl)-5-(hydroxymethyl)-2-((2S)-2-hydroxy-6-methylheptan-2-yl)phenol |
| RefChem:135169 |
| CHEMBL1946642 |
| CHEBI:210595 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | - | 0.6644 | 66.44% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8156 | 81.56% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.8634 | 86.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | + | 0.9605 | 96.05% |
| P-glycoprotein inhibitior | + | 0.6795 | 67.95% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | + | 0.5755 | 57.55% |
| CYP2D6 substrate | - | 0.6979 | 69.79% |
| CYP3A4 inhibition | + | 0.6199 | 61.99% |
| CYP2C9 inhibition | - | 0.6231 | 62.31% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | + | 0.5580 | 55.80% |
| CYP2C8 inhibition | - | 0.7311 | 73.11% |
| CYP inhibitory promiscuity | - | 0.7132 | 71.32% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7011 | 70.11% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7758 | 77.58% |
| Skin irritation | - | 0.7606 | 76.06% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8374 | 83.74% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7626 | 76.26% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8980 | 89.80% |
| Acute Oral Toxicity (c) | III | 0.7775 | 77.75% |
| Estrogen receptor binding | + | 0.8085 | 80.85% |
| Androgen receptor binding | + | 0.7545 | 75.45% |
| Thyroid receptor binding | + | 0.7231 | 72.31% |
| Glucocorticoid receptor binding | + | 0.7188 | 71.88% |
| Aromatase binding | + | 0.7316 | 73.16% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.8783 | 87.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.85% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.91% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.58% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.19% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.52% | 93.99% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.50% | 85.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.24% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.87% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.42% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.78% | 94.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.61% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57334111 |
| LOTUS | LTS0163978 |
| wikiData | Q105121247 |