CID 90644335
| Internal ID | 8f91280c-1060-4246-bcbc-b97ea458e266 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,12,22-24,26-27H,9,11,13-19H2,1-8H3,(H,34,35)/t22-,23-,24-,26-,27+,30+,31-,32+/m0/s1 |
| InChI Key | OCCMMQNWHUARRP-PFTIPHQLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 98166-55-3 |
| orb1984266 |
| EX-A6012 |
| BDBM50019160 |
| AKOS040760844 |
| 3??-acetoxy-tirucall-7,24-dien-21oic acid |
| Lanosta-7,24-dien-21-oic acid, 3-(acetyloxy)-, (3|A,13|A,14|A,17|A,20S)- |
| (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | - | 0.3606 | 36.06% |
| OATP1B3 inhibitior | - | 0.6839 | 68.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9877 | 98.77% |
| P-glycoprotein inhibitior | + | 0.7190 | 71.90% |
| P-glycoprotein substrate | - | 0.7034 | 70.34% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.8276 | 82.76% |
| CYP2C8 inhibition | + | 0.4639 | 46.39% |
| CYP inhibitory promiscuity | - | 0.8109 | 81.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3731 | 37.31% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6966 | 69.66% |
| skin sensitisation | - | 0.7139 | 71.39% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7209 | 72.09% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.8133 | 81.33% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.8557 | 85.57% |
| Aromatase binding | + | 0.7743 | 77.43% |
| PPAR gamma | + | 0.7417 | 74.17% |
| Honey bee toxicity | - | 0.7498 | 74.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5658 | O14684 | Prostaglandin E synthase |
400 nM 400 nM |
IC50 IC50 |
PMID: 3236014
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.57% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.93% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.57% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.01% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.51% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.78% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.69% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.66% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.46% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.10% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.57% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.46% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90644335 |
| NPASS | NPC471896 |
| ChEMBL | CHEMBL3289100 |