(1R,2S,4S,6R,7S,8R,9S,10R,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol
| Internal ID | 8cb602d5-4940-497f-9fa3-698fd1dbe09a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids > 3-beta-hydroxysteroids |
| IUPAC Name | (1R,2S,4S,6R,7S,8R,9S,10R,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol |
| SMILES (Canonical) | CC1C2C(CC3C2(C(CC4C3CC=C5C4(CCC(C5)O)C)O)C)OC16CCCCO6 |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C)O[C@]16CCCCO6 |
| InChI | InChI=1S/C26H40O4/c1-15-23-21(30-26(15)9-4-5-11-29-26)13-20-18-7-6-16-12-17(27)8-10-24(16,2)19(18)14-22(28)25(20,23)3/h6,15,17-23,27-28H,4-5,7-14H2,1-3H3/t15-,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+/m0/s1 |
| InChI Key | HFWFMXHILGQMNK-BZUYBMRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,6R,7S,8R,9S,10R,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol](https://plantaedb.com/storage/docs/compounds/2023/07/3e607d50-26d6-11ee-b949-89e8b2aa17aa.jpg "2D Structure of (1R,2S,4S,6R,7S,8R,9S,10R,12S,13R,16S)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.5426 | 54.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | - | 0.5800 | 58.00% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5852 | 58.52% |
| BSEP inhibitior | + | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | - | 0.6478 | 64.78% |
| P-glycoprotein substrate | + | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7501 | 75.01% |
| CYP3A4 inhibition | - | 0.8126 | 81.26% |
| CYP2C9 inhibition | - | 0.9400 | 94.00% |
| CYP2C19 inhibition | - | 0.9537 | 95.37% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8651 | 86.51% |
| CYP2C8 inhibition | + | 0.7113 | 71.13% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4703 | 47.03% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9705 | 97.05% |
| Skin irritation | + | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.8734 | 87.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3931 | 39.31% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7103 | 71.03% |
| Acute Oral Toxicity (c) | III | 0.5101 | 51.01% |
| Estrogen receptor binding | + | 0.8123 | 81.23% |
| Androgen receptor binding | + | 0.7106 | 71.06% |
| Thyroid receptor binding | + | 0.6728 | 67.28% |
| Glucocorticoid receptor binding | + | 0.8514 | 85.14% |
| Aromatase binding | + | 0.7320 | 73.20% |
| PPAR gamma | + | 0.5573 | 55.73% |
| Honey bee toxicity | - | 0.7649 | 76.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.50% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.65% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.97% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.34% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.69% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.27% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.27% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.55% | 95.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.10% | 94.50% |
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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| PubChem | 46833330 |
| NPASS | NPC26306 |
| LOTUS | LTS0273146 |
| wikiData | Q105027580 |