2-Methyldiplopterol
| Internal ID | 6fcb4136-addf-46f8-806d-fd2bca816ed7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 2-[(3S,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-ol |
| SMILES (Canonical) | CC1CC(C2CCC3(C(C2(C1)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)(C)C |
| SMILES (Isomeric) | C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)C(C)(C)O)C)C |
| InChI | InChI=1S/C31H54O/c1-20-18-26(2,3)23-14-17-31(9)25(29(23,7)19-20)11-10-24-28(6)15-12-21(27(4,5)32)22(28)13-16-30(24,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,28+,29+,30-,31-/m1/s1 |
| InChI Key | LVYYDGVGABMKTF-SQCVZCKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O |
| Molecular Weight | 442.80 g/mol |
| Exact Mass | 442.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 8.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-methylhopan-22-ol |
| 2beta-methylhopan-22-ol |
| (2beta)-2-methylhopan-22-ol |
| CHEBI:132462 |
| Q27225578 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5704 | 57.04% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5166 | 51.66% |
| OATP2B1 inhibitior | - | 0.5832 | 58.32% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9052 | 90.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4538 | 45.38% |
| P-glycoprotein inhibitior | - | 0.6934 | 69.34% |
| P-glycoprotein substrate | - | 0.8608 | 86.08% |
| CYP3A4 substrate | + | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 0.5427 | 54.27% |
| CYP2D6 substrate | - | 0.7259 | 72.59% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.6669 | 66.69% |
| CYP2C19 inhibition | - | 0.7738 | 77.38% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.6808 | 68.08% |
| CYP2C8 inhibition | - | 0.6070 | 60.70% |
| CYP inhibitory promiscuity | - | 0.7634 | 76.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | - | 0.8586 | 85.86% |
| Skin irritation | - | 0.5654 | 56.54% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5571 | 55.71% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7090 | 70.90% |
| skin sensitisation | + | 0.6529 | 65.29% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7424 | 74.24% |
| Acute Oral Toxicity (c) | III | 0.7566 | 75.66% |
| Estrogen receptor binding | + | 0.8259 | 82.59% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.6610 | 66.10% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.7293 | 72.93% |
| PPAR gamma | + | 0.6009 | 60.09% |
| Honey bee toxicity | - | 0.7894 | 78.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 99.69% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.71% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.29% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.99% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.59% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.75% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.24% | 91.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.01% | 96.43% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 82.05% | 98.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.80% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
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 | 101124564 |
| LOTUS | LTS0265867 |
| wikiData | Q27225578 |