3beta-Hydroxy-4beta-hydroxymethylfusida-17(20)[16,20-cis], 24-diene
| Internal ID | 08bf0e62-fa78-4450-ade6-200523db2339 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4S,5R,8S,9S,10R,13S,14S,17Z)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-17-(6-methylhept-5-en-2-ylidene)-3,5,6,7,9,11,12,13,15,16-decahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(=CCCC(=C1CCC2(C1CCC3C2(CCC4C3(C=CC(C4(C)CO)O)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C\1/CC[C@]2([C@H]1CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(C=C[C@@H]([C@]4(C)CO)O)C)C)C)/C)C |
| InChI | InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-13-17-29(6)23(22)11-12-25-27(4)16-15-26(32)28(5,19-31)24(27)14-18-30(25,29)7/h9,15-16,23-26,31-32H,8,10-14,17-19H2,1-7H3/b22-21-/t23-,24+,25-,26-,27-,28+,29-,30-/m0/s1 |
| InChI Key | MTIYOZFYDLUWDQ-GNYNZBLASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3beta-Hydroxy-4beta-hydroxymethylfusida-17(20)[16,20-cis], 24-diene](https://plantaedb.com/storage/docs/compounds/2023/11/3beta-hydroxy-4beta-hydroxymethylfusida-17201620-cis-24-diene.jpg "2D Structure of 3beta-Hydroxy-4beta-hydroxymethylfusida-17(20)[16,20-cis], 24-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.5886 | 58.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4965 | 49.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8057 | 80.57% |
| OATP1B3 inhibitior | + | 0.8645 | 86.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6726 | 67.26% |
| BSEP inhibitior | + | 0.9767 | 97.67% |
| P-glycoprotein inhibitior | + | 0.6203 | 62.03% |
| P-glycoprotein substrate | - | 0.6581 | 65.81% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.7448 | 74.48% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.6833 | 68.33% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.7267 | 72.67% |
| CYP2C8 inhibition | + | 0.5250 | 52.50% |
| CYP inhibitory promiscuity | + | 0.5829 | 58.29% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.6582 | 65.82% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8606 | 86.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6584 | 65.84% |
| skin sensitisation | - | 0.6708 | 67.08% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6619 | 66.19% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | + | 0.7988 | 79.88% |
| Androgen receptor binding | + | 0.7398 | 73.98% |
| Thyroid receptor binding | + | 0.7218 | 72.18% |
| Glucocorticoid receptor binding | + | 0.8215 | 82.15% |
| Aromatase binding | + | 0.7927 | 79.27% |
| PPAR gamma | + | 0.6732 | 67.32% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.06% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.81% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.23% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.52% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.68% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.61% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.58% | 94.75% |
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 | 139585223 |
| LOTUS | LTS0244384 |
| wikiData | Q77386274 |