Ophiobolin H
| Internal ID | 85101ee3-53cd-465e-b5e4-a645d2cb6877 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,6R,7S,9E,13S,15R,16S)-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-13,15-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-23(4)13-21-22-18(9-10-20(19)23)14-28-25(22,27)15-24(21,5)26/h6-9,17,19-22,26-27H,10-15H2,1-5H3/b8-6-,18-9-/t17-,19+,20-,21-,22+,23+,24+,25-/m0/s1 |
| InChI Key | IBUCSLMTZXQXRS-CNKIPQCUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Ophiobolin H |
| X45XMT37B3 |
| CHEMBL4526980 |
| Ophiobola-7,17,19-triene-3,5-diol, 5,25-epoxy-, (17Z)- |
| (1R,2aS,6aS,7R,9aR,10aS,10bS)-7-((1S,2Z)-1,5-Dimethyl-2,4-hexadien-1-yl)-1,2,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-1,9a-dimethyl-2ah-3-oxacyclopenta(5,6)cycloocta(1,2,3-cd)pentalene-1,2a-diol |
| 2Ah-3-oxacyclopenta(5,6)cycloocta(1,2,3-cd)pentalene-1,2a-diol, 7-((1S,2Z)-1,5-dimethyl-2,4-hexadien-1-yl)-1,2,4,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-1,9a-dimethyl-, (1R,2aS,6aS,7R,9aR,10aS,10bS)- |
| UNII-X45XMT37B3 |
| BDBM50523066 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.5593 | 55.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5886 | 58.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | + | 0.7061 | 70.61% |
| P-glycoprotein inhibitior | - | 0.5763 | 57.63% |
| P-glycoprotein substrate | - | 0.5428 | 54.28% |
| CYP3A4 substrate | + | 0.6434 | 64.34% |
| CYP2C9 substrate | - | 0.7921 | 79.21% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.8891 | 88.91% |
| CYP2C9 inhibition | - | 0.7487 | 74.87% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.6454 | 64.54% |
| CYP2C8 inhibition | - | 0.5759 | 57.59% |
| CYP inhibitory promiscuity | - | 0.8695 | 86.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5291 | 52.91% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | - | 0.6299 | 62.99% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7726 | 77.26% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.7778 | 77.78% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7450 | 74.50% |
| Acute Oral Toxicity (c) | III | 0.5587 | 55.87% |
| Estrogen receptor binding | + | 0.8399 | 83.99% |
| Androgen receptor binding | + | 0.6612 | 66.12% |
| Thyroid receptor binding | + | 0.7591 | 75.91% |
| Glucocorticoid receptor binding | + | 0.6806 | 68.06% |
| Aromatase binding | + | 0.6792 | 67.92% |
| PPAR gamma | + | 0.5624 | 56.24% |
| Honey bee toxicity | - | 0.7503 | 75.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9123 | 91.23% |
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 | 94.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.28% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.02% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.44% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.68% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.84% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.64% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.92% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.97% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.82% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 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 | 11222919 |
| LOTUS | LTS0229256 |
| wikiData | Q105110783 |