Triptohypol A
| Internal ID | ea9d9b28-361e-4cd1-9e02-e3b24c96908a |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC12CCC(CC1C3(CCC4(C5=CC(=C(C(=C5C(=O)C=C4C3(CC2)C)CO)OC)O)C)C)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)CO)OC)O)C)C)(C)C(=O)O |
| InChI | InChI=1S/C30H40O6/c1-26-7-8-27(2,25(34)35)15-22(26)30(5)12-10-28(3)18-13-20(33)24(36-6)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,22,31,33H,7-12,15-16H2,1-6H3,(H,34,35)/t22-,26-,27-,28+,29-,30+/m1/s1 |
| InChI Key | QWODMBKBVGCKFL-NLVUKCNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| SCHEMBL29552757 |
| CHEBI:132315 |
| (2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.5760 | 57.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8715 | 87.15% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | - | 0.3061 | 30.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7114 | 71.14% |
| BSEP inhibitior | + | 0.8520 | 85.20% |
| P-glycoprotein inhibitior | + | 0.6348 | 63.48% |
| P-glycoprotein substrate | - | 0.6106 | 61.06% |
| CYP3A4 substrate | + | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.6438 | 64.38% |
| CYP2C9 inhibition | - | 0.6374 | 63.74% |
| CYP2C19 inhibition | - | 0.6406 | 64.06% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | + | 0.7647 | 76.47% |
| CYP2C8 inhibition | + | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | - | 0.7758 | 77.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9120 | 91.20% |
| Carcinogenicity (trinary) | Non-required | 0.6895 | 68.95% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.6831 | 68.31% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6553 | 65.53% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6330 | 63.30% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7763 | 77.63% |
| Acute Oral Toxicity (c) | III | 0.5438 | 54.38% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.6994 | 69.94% |
| Thyroid receptor binding | + | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | + | 0.7885 | 78.85% |
| Aromatase binding | + | 0.8573 | 85.73% |
| PPAR gamma | + | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.15% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.44% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.02% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.63% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.75% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.31% | 90.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.33% | 94.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.48% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.48% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.84% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.28% | 96.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.23% | 95.52% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.86% | 94.97% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.76% | 96.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.91% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101936043 |
| NPASS | NPC236090 |
| LOTUS | LTS0225222 |
| wikiData | Q105229310 |