Anastomosacetal D
| Internal ID | a5d62fcc-620d-402a-81fa-ee79f3199af0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O4/c1-16(2)23-8-7-22(24(29)31-23)27(30)14-11-21-19-6-5-17-15-18(28)9-12-25(17,3)20(19)10-13-26(21,27)4/h16-17,19-24,29-30H,5-15H2,1-4H3/t17-,19+,20-,21-,22-,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | RIRPYZYGFSEJSK-XPWOJOHSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44O4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL513657 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.5809 | 58.09% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7266 | 72.66% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.8743 | 87.43% |
| OATP1B3 inhibitior | + | 0.9008 | 90.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8358 | 83.58% |
| BSEP inhibitior | + | 0.6320 | 63.20% |
| P-glycoprotein inhibitior | - | 0.5856 | 58.56% |
| P-glycoprotein substrate | - | 0.6318 | 63.18% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 0.6343 | 63.43% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | - | 0.7439 | 74.39% |
| CYP2C9 inhibition | - | 0.8729 | 87.29% |
| CYP2C19 inhibition | - | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.9639 | 96.39% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.7290 | 72.90% |
| CYP inhibitory promiscuity | - | 0.9652 | 96.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | + | 0.4929 | 49.29% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6199 | 61.99% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6569 | 65.69% |
| skin sensitisation | - | 0.8545 | 85.45% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | I | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.6895 | 68.95% |
| Androgen receptor binding | + | 0.8074 | 80.74% |
| Thyroid receptor binding | + | 0.6026 | 60.26% |
| Glucocorticoid receptor binding | + | 0.7824 | 78.24% |
| Aromatase binding | + | 0.7319 | 73.19% |
| PPAR gamma | + | 0.5684 | 56.84% |
| Honey bee toxicity | - | 0.7758 | 77.58% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 | 95.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.45% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.63% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.88% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.75% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.00% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.62% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.25% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.87% | 85.11% |
| CHEMBL204 | P00734 | Thrombin | 81.75% | 96.01% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.55% | 92.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
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 | 21585485 |
| LOTUS | LTS0109438 |
| wikiData | Q105237092 |