Phomopsterone B
| Internal ID | ab34ff22-0052-49f6-b644-0de74b777831 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione |
| SMILES (Canonical) | CC(C)C(C)C(=CC(C)C1CCC(=O)C23C1(CCC2C4(CCC(=O)C=C4C(=O)C3)C)C)C |
| SMILES (Isomeric) | C[C@H](C=C(C)[C@H](C)C(C)C)[C@H]1CCC(=O)[C@@]23[C@@]1(CC[C@@H]2[C@]4(CCC(=O)C=C4C(=O)C3)C)C |
| InChI | InChI=1S/C29H42O3/c1-17(2)20(5)18(3)14-19(4)22-8-9-26(32)29-16-24(31)23-15-21(30)10-12-27(23,6)25(29)11-13-28(22,29)7/h14-15,17,19-20,22,25H,8-13,16H2,1-7H3/t19-,20-,22-,25-,27+,28-,29+/m1/s1 |
| InChI Key | BVMOANOTEXFTJU-TZBVVVHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O3 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5764 | 57.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7976 | 79.76% |
| OATP1B3 inhibitior | + | 0.9747 | 97.47% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8422 | 84.22% |
| P-glycoprotein inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein substrate | - | 0.7429 | 74.29% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.8714 | 87.14% |
| CYP2C9 inhibition | - | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.7610 | 76.10% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9400 | 94.00% |
| CYP2C8 inhibition | + | 0.4617 | 46.17% |
| CYP inhibitory promiscuity | - | 0.8059 | 80.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4919 | 49.19% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9410 | 94.10% |
| Skin irritation | + | 0.5908 | 59.08% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7059 | 70.59% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5019 | 50.19% |
| skin sensitisation | + | 0.6691 | 66.91% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5435 | 54.35% |
| Acute Oral Toxicity (c) | III | 0.7098 | 70.98% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.7509 | 75.09% |
| Thyroid receptor binding | + | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | + | 0.6831 | 68.31% |
| PPAR gamma | + | 0.7026 | 70.26% |
| Honey bee toxicity | - | 0.7486 | 74.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.53% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.91% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.79% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.54% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.58% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.09% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.37% | 82.69% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.69% | 80.96% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.04% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.77% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.94% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.51% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591048 |
| LOTUS | LTS0231528 |
| wikiData | Q104946650 |