Spirost-25(27)-en-1beta,3alpha,5beta-triol
| Internal ID | 6031b0eb-6583-4b5a-a79a-4484790ec941 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,18-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5(C4(C(CC(C5)O)O)C)O)C)OC16CCC(=C)CO6 |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@H](C5)O)O)C)O)C)O[C@]16CCC(=C)CO6 |
| InChI | InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h16-23,28-30H,1,5-14H2,2-4H3/t16-,17+,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 |
| InChI Key | GFMZVJNSWOANRO-ICOGDCNDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9400 | 94.00% |
| Caco-2 | - | 0.6619 | 66.19% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5887 | 58.87% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6602 | 66.02% |
| BSEP inhibitior | + | 0.5709 | 57.09% |
| P-glycoprotein inhibitior | - | 0.6353 | 63.53% |
| P-glycoprotein substrate | + | 0.5169 | 51.69% |
| CYP3A4 substrate | + | 0.7300 | 73.00% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.8618 | 86.18% |
| CYP2C9 inhibition | - | 0.9096 | 90.96% |
| CYP2C19 inhibition | - | 0.9219 | 92.19% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.8582 | 85.82% |
| CYP2C8 inhibition | + | 0.4672 | 46.72% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5428 | 54.28% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | + | 0.5438 | 54.38% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6653 | 66.53% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8626 | 86.26% |
| Acute Oral Toxicity (c) | I | 0.5050 | 50.50% |
| Estrogen receptor binding | + | 0.7321 | 73.21% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | + | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.8272 | 82.72% |
| PPAR gamma | + | 0.5921 | 59.21% |
| Honey bee toxicity | - | 0.6802 | 68.02% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 | 96.16% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.29% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.47% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.98% | 92.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.18% | 97.64% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.08% | 89.05% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.43% | 98.35% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.79% | 86.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.76% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.26% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.84% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.57% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.60% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
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 | 129891969 |
| LOTUS | LTS0177413 |
| wikiData | Q105007650 |