(-)-Lepadin B
| Internal ID | 7038de15-932e-4a16-a25e-b3918938b9b1 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | (2S,3S,4aS,5S,8aR)-2-methyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31NO/c1-3-4-5-6-7-8-10-15-11-9-12-17-16(15)13-18(20)14(2)19-17/h6-8,10,14-20H,3-5,9,11-13H2,1-2H3/b7-6+,10-8+/t14-,15+,16-,17+,18-/m0/s1 |
| InChI Key | KNDQZHFTKYJGCP-UUNOTXBASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H31NO |
| Molecular Weight | 277.40 g/mol |
| Exact Mass | 277.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| lepadin b |
| (2S,3S,4aS,5S,8aR)-2-methyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8021 | 80.21% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4004 | 40.04% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein inhibitior | - | 0.9090 | 90.90% |
| P-glycoprotein substrate | + | 0.5303 | 53.03% |
| CYP3A4 substrate | + | 0.5548 | 55.48% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | + | 0.4378 | 43.78% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.8668 | 86.68% |
| CYP2C19 inhibition | - | 0.7338 | 73.38% |
| CYP2D6 inhibition | - | 0.7207 | 72.07% |
| CYP1A2 inhibition | - | 0.6405 | 64.05% |
| CYP2C8 inhibition | - | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | - | 0.7445 | 74.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6780 | 67.80% |
| Eye corrosion | - | 0.9534 | 95.34% |
| Eye irritation | - | 0.9938 | 99.38% |
| Skin irritation | - | 0.6529 | 65.29% |
| Skin corrosion | - | 0.7280 | 72.80% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7533 | 75.33% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7501 | 75.01% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | - | 0.5364 | 53.64% |
| Androgen receptor binding | - | 0.5414 | 54.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5718 | 57.18% |
| Aromatase binding | - | 0.4930 | 49.30% |
| PPAR gamma | - | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5532 | 55.32% |
| Fish aquatic toxicity | + | 0.7281 | 72.81% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.76% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.46% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.64% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.73% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.82% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.12% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.17% | 97.05% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.68% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.79% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.46% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.32% | 96.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 83.95% | 94.55% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.88% | 92.88% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.85% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.71% | 92.86% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.53% | 95.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.50% | 97.63% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.29% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6918624 |
| LOTUS | LTS0001547 |
| wikiData | Q104403728 |