28-Norurs-12-ene-3beta-ol
| Internal ID | cfba4d5a-cab0-49fc-a8ec-36c38025a9ad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol |
| SMILES (Canonical) | CC1CCC2CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C |
| InChI | InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-,29-/m1/s1 |
| InChI Key | PGJJEFIRPZZQMS-CJKXXWDTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL498255 |
| SCHEMBL4913280 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6454 | 64.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5374 | 53.74% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein inhibitior | - | 0.7934 | 79.34% |
| P-glycoprotein substrate | - | 0.7706 | 77.06% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8699 | 86.99% |
| CYP2C9 inhibition | - | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.6636 | 66.36% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | + | 0.5220 | 52.20% |
| CYP inhibitory promiscuity | - | 0.7882 | 78.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | + | 0.6645 | 66.45% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6858 | 68.58% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5633 | 56.33% |
| skin sensitisation | + | 0.6420 | 64.20% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7275 | 72.75% |
| Acute Oral Toxicity (c) | III | 0.8299 | 82.99% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.6739 | 67.39% |
| Glucocorticoid receptor binding | + | 0.8424 | 84.24% |
| Aromatase binding | + | 0.6862 | 68.62% |
| PPAR gamma | - | 0.5960 | 59.60% |
| Honey bee toxicity | - | 0.8616 | 86.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.83% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.28% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.77% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.16% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.33% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583863 |
| NPASS | NPC120098 |
| LOTUS | LTS0101778 |
| wikiData | Q105208424 |