3,11-Dihydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 7200a8c4-e52f-4623-9395-ca97578888f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3,11-dihydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,19-20,22-24,31,33-34H,8,10-17H2,1-7H3 |
| InChI Key | IAYVIKGZPMCIGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,11-Dihydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/f15b4620-86c3-11ee-b7e3-1f5c85b5a3f4.jpg "2D Structure of 3,11-Dihydroxy-17-(7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5534 | 55.34% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8382 | 83.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6894 | 68.94% |
| BSEP inhibitior | + | 0.8089 | 80.89% |
| P-glycoprotein inhibitior | - | 0.5190 | 51.90% |
| P-glycoprotein substrate | - | 0.5431 | 54.31% |
| CYP3A4 substrate | + | 0.6727 | 67.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8174 | 81.74% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.9544 | 95.44% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.9386 | 93.86% |
| CYP2C8 inhibition | - | 0.6998 | 69.98% |
| CYP inhibitory promiscuity | - | 0.7972 | 79.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | + | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.7281 | 72.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6546 | 65.46% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6895 | 68.95% |
| skin sensitisation | - | 0.8135 | 81.35% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6012 | 60.12% |
| Acute Oral Toxicity (c) | III | 0.8027 | 80.27% |
| Estrogen receptor binding | + | 0.7284 | 72.84% |
| Androgen receptor binding | + | 0.7456 | 74.56% |
| Thyroid receptor binding | + | 0.6795 | 67.95% |
| Glucocorticoid receptor binding | + | 0.8418 | 84.18% |
| Aromatase binding | + | 0.8015 | 80.15% |
| PPAR gamma | + | 0.5752 | 57.52% |
| Honey bee toxicity | - | 0.6495 | 64.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 97.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.06% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.10% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.42% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.65% | 95.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.40% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.37% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.91% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.53% | 92.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.71% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.58% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.03% | 99.43% |
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 | 162948923 |
| LOTUS | LTS0268517 |
| wikiData | Q104168582 |