Allocyathin B3
| Internal ID | 0c67ce58-ea76-4e9b-877b-bef8e606b030 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2R,5S,10R,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol |
| SMILES (Canonical) | CC(C)C1=C2C3CC4C(=CC(C3(CCC2(C=C1)C)C)(O4)O)CO |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3C[C@@H]4C(=C[C@]([C@@]3(CC[C@]2(C=C1)C)C)(O4)O)CO |
| InChI | InChI=1S/C20H28O3/c1-12(2)14-5-6-18(3)7-8-19(4)15(17(14)18)9-16-13(11-21)10-20(19,22)23-16/h5-6,10,12,15-16,21-22H,7-9,11H2,1-4H3/t15-,16-,18-,19-,20-/m1/s1 |
| InChI Key | LHBPXCBNIOXEIB-YKXHTNLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 0RK4EO1Z6N |
| UNII-0RK4EO1Z6N |
| (3aS,5aR,6R,9R,10aR)-3a,4,5,5a,6,9,10,10a-Octahydro-6-hydroxy-3a,5a-dimethyl-1-(1-methylethyl)-6,9-epoxycyclohept(E)indene-8-methanol |
| 38459-01-7 |
| 6,9-Epoxycyclohept(E)indene-8-methanol, 3a,4,5,5a,6,9,10,10a-octahydro-6-hydroxy-3a,5a-dimethyl-1-(1-methylethyl)-, (3as-(3aalpha,5abeta,6beta,9beta,10aalpha))- |
| 6,9-EPOXYCYCLOHEPT(E)INDENE-8-METHANOL, 3A,4,5,5A,6,9,10,10A-OCTAHYDRO-6-HYDROXY-3A,5A-DIMETHYL-1-(1-METHYLETHYL)-, (3AS-(3A.ALPHA.,5A.BETA.,6.BETA.,9.BETA.,10A.ALPHA.))- |
| (1R,2R,5S,10R,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo(10.2.1.02,10.05,9)pentadeca-6,8,13-trien-1-ol |
| (1R,2R,5S,10R,12R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol |
| RefChem:110806 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.7231 | 72.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7382 | 73.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5567 | 55.67% |
| BSEP inhibitior | - | 0.6000 | 60.00% |
| P-glycoprotein inhibitior | - | 0.8464 | 84.64% |
| P-glycoprotein substrate | - | 0.6109 | 61.09% |
| CYP3A4 substrate | + | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.8285 | 82.85% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.7331 | 73.31% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.7257 | 72.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5665 | 56.65% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3719 | 37.19% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.6176 | 61.76% |
| Estrogen receptor binding | + | 0.7063 | 70.63% |
| Androgen receptor binding | + | 0.6320 | 63.20% |
| Thyroid receptor binding | + | 0.7181 | 71.81% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | - | 0.7619 | 76.19% |
| Honey bee toxicity | - | 0.7902 | 79.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 96.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.21% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.86% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.33% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.99% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101306690 |
| LOTUS | LTS0162496 |
| wikiData | Q105151673 |