Officinaruminane B
| Internal ID | 56547b18-98c9-45bf-82a9-bcdc10e838e7 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 1-[4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one |
| SMILES (Canonical) | CC(=CCCC1=CCC(C(C1)CCC2=CC=CC=C2)C(=O)CCC3=CC=CC=C3)C |
| SMILES (Isomeric) | CC(=CCCC1=CCC(C(C1)CCC2=CC=CC=C2)C(=O)CCC3=CC=CC=C3)C |
| InChI | InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3 |
| InChI Key | NXIXBHMKUKUWCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.276615768 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| 1246282-67-6 |
| orb1990757 |
| HY-N10892 |
| FS-7903 |
| DA-56399 |
| CS-0637329 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6243 | 62.43% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6456 | 64.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9076 | 90.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9952 | 99.52% |
| P-glycoprotein inhibitior | + | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.6798 | 67.98% |
| CYP3A4 substrate | + | 0.5177 | 51.77% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7297 | 72.97% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.8029 | 80.29% |
| CYP2C19 inhibition | - | 0.5764 | 57.64% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | + | 0.5361 | 53.61% |
| CYP2C8 inhibition | + | 0.4580 | 45.80% |
| CYP inhibitory promiscuity | + | 0.7813 | 78.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6645 | 66.45% |
| Eye corrosion | - | 0.9536 | 95.36% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.5618 | 56.18% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9395 | 93.95% |
| Micronuclear | - | 0.8915 | 89.15% |
| Hepatotoxicity | + | 0.6673 | 66.73% |
| skin sensitisation | + | 0.8024 | 80.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5568 | 55.68% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4585 | 45.85% |
| Acute Oral Toxicity (c) | III | 0.6237 | 62.37% |
| Estrogen receptor binding | + | 0.6883 | 68.83% |
| Androgen receptor binding | + | 0.6732 | 67.32% |
| Thyroid receptor binding | - | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | - | 0.5316 | 53.16% |
| Aromatase binding | - | 0.4931 | 49.31% |
| PPAR gamma | + | 0.5468 | 54.68% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.78% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.17% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.61% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.78% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.56% | 92.08% |
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compound!
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