Terreusterpene C
| Internal ID | 6afc9a68-ca5d-4501-9a47-2fa248d51e21 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl (2S)-2-[(3aS,3bS,4S,5aS,9aS,9bS,11aS)-1,4-dihydroxy-3b,6,6,9a,11a-pentamethyl-11-methylidene-3,5,7-trioxo-4,5a,8,9,9b,10-hexahydro-3aH-naphtho[2,1-e][2]benzofuran-1-yl]-2-hydroxypropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O9/c1-12-11-13-22(4)10-9-14(27)21(2,3)16(22)15(28)18(29)23(13,5)17-19(30)35-26(33,24(12,17)6)25(7,32)20(31)34-8/h13,16-18,29,32-33H,1,9-11H2,2-8H3/t13-,16+,17-,18+,22-,23-,24+,25+,26?/m0/s1 |
| InChI Key | RNHOYPKKIMFLPG-HBYVPZLSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.7048 | 70.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7457 | 74.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.8053 | 80.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6117 | 61.17% |
| P-glycoprotein inhibitior | - | 0.4634 | 46.34% |
| P-glycoprotein substrate | - | 0.5538 | 55.38% |
| CYP3A4 substrate | + | 0.6689 | 66.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.5996 | 59.96% |
| CYP2C9 inhibition | - | 0.7682 | 76.82% |
| CYP2C19 inhibition | - | 0.7363 | 73.63% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.5195 | 51.95% |
| CYP2C8 inhibition | - | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5442 | 54.42% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8794 | 87.94% |
| Skin irritation | - | 0.5113 | 51.13% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5338 | 53.38% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.7976 | 79.76% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5773 | 57.73% |
| Acute Oral Toxicity (c) | I | 0.3574 | 35.74% |
| Estrogen receptor binding | + | 0.6828 | 68.28% |
| Androgen receptor binding | + | 0.7518 | 75.18% |
| Thyroid receptor binding | + | 0.6081 | 60.81% |
| Glucocorticoid receptor binding | + | 0.7028 | 70.28% |
| Aromatase binding | + | 0.7462 | 74.62% |
| PPAR gamma | + | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.7486 | 74.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.18% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.00% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.75% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.48% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.06% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684047 |
| LOTUS | LTS0054630 |
| wikiData | Q105241351 |