3beta,23-Dihydroxy-30-nor-olean-12,20-dien-28-oic acid
| Internal ID | d602caec-d139-44a6-8e4b-55cf531b7914 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1=CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O |
| SMILES (Isomeric) | CC1=CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O |
| InChI | InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,8,20-23,30-31H,7,9-17H2,1-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1 |
| InChI Key | PJWNQESEBNSLIQ-VZBPFLCRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| RefChem:95617 |
| (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| CHEBI:69577 |
| Q27137921 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.4929 | 49.29% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | - | 0.4380 | 43.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5394 | 53.94% |
| BSEP inhibitior | + | 0.9694 | 96.94% |
| P-glycoprotein inhibitior | - | 0.7852 | 78.52% |
| P-glycoprotein substrate | - | 0.6924 | 69.24% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 0.6653 | 66.53% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.8266 | 82.66% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.9216 | 92.16% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | + | 0.4780 | 47.80% |
| CYP inhibitory promiscuity | - | 0.9104 | 91.04% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7005 | 70.05% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | + | 0.5507 | 55.07% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4152 | 41.52% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.8059 | 80.59% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | III | 0.8007 | 80.07% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | + | 0.6414 | 64.14% |
| Glucocorticoid receptor binding | + | 0.8094 | 80.94% |
| Aromatase binding | + | 0.7540 | 75.40% |
| PPAR gamma | + | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.8613 | 86.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.42% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.74% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.03% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.37% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.20% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.44% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.25% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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