Fasciculol I
| Internal ID | addee985-4c25-4260-82ef-fd206a3a3fda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,10S,13R,14S,17R)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-12-one |
| SMILES (Canonical) | CC1(C2CCC3=C(C2(CC(C1O)O)C)CC(=O)C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@]1(C(=O)CC3=C2CCC4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)C)[C@@H](CC[C@H](C(C)(C)O)O)CO |
| InChI | InChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-23,25,31-33,35-36H,8-16H2,1-7H3/t17-,18+,21+,22?,23+,25-,28+,29-,30-/m0/s1 |
| InChI Key | MNTGMRBOSQJGGX-OFFFSSCYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5637 | 56.37% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8660 | 86.60% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5202 | 52.02% |
| BSEP inhibitior | + | 0.6743 | 67.43% |
| P-glycoprotein inhibitior | - | 0.5452 | 54.52% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6769 | 67.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.8568 | 85.68% |
| CYP2C9 inhibition | - | 0.8540 | 85.40% |
| CYP2C19 inhibition | - | 0.9231 | 92.31% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | - | 0.6279 | 62.79% |
| CYP inhibitory promiscuity | - | 0.9020 | 90.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7189 | 71.89% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | + | 0.5518 | 55.18% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.7096 | 70.96% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4111 | 41.11% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6413 | 64.13% |
| skin sensitisation | - | 0.8458 | 84.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6381 | 63.81% |
| Acute Oral Toxicity (c) | III | 0.7157 | 71.57% |
| Estrogen receptor binding | + | 0.7612 | 76.12% |
| Androgen receptor binding | + | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | + | 0.7502 | 75.02% |
| Aromatase binding | + | 0.7270 | 72.70% |
| PPAR gamma | + | 0.5275 | 52.75% |
| Honey bee toxicity | - | 0.7999 | 79.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 99.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.59% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.77% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.27% | 97.79% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.20% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.69% | 93.04% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.33% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.67% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.24% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.06% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.04% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.18% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.45% | 95.38% |
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 | 139587281 |
| LOTUS | LTS0225085 |
| wikiData | Q77561965 |