Sandaracopimaradienediol
| Internal ID | 3f970f7b-c6fa-4db3-9da3-850f3b70e955 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol |
| SMILES (Canonical) | CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)CO)O)C)C=C |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C |
| InChI | InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1 |
| InChI Key | OJSKJQFODPKTBT-APNJTCTJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:69238 |
| 59219-64-6 |
| 8(14),15-Isopimaradiene-3,18-diol |
| CHEMBL463903 |
| (?)-Sandaracopimaradiene-3,18-diol |
| AKOS032962315 |
| Q27137578 |
| (1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol |
| 1-Phenanthrenemethanol, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-2-hydroxy-1,4a,7-trimethyl-, [1R-(1,2,4a,4b,7,10a)]-; Podocarp-8(14)-ene-3,15-diol, 13-methyl-13-vinyl-; (1R,2S,4aR,4bS,7R,10aR)-7-Ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-2-hydroxy-1,4a,7-trimethyl-1-phenanthrenemethanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.7336 | 73.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5836 | 58.36% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6018 | 60.18% |
| BSEP inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein substrate | - | 0.8140 | 81.40% |
| CYP3A4 substrate | + | 0.6061 | 60.61% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8132 | 81.32% |
| CYP2C9 inhibition | - | 0.8387 | 83.87% |
| CYP2C19 inhibition | - | 0.7544 | 75.44% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.8134 | 81.34% |
| CYP2C8 inhibition | - | 0.7284 | 72.84% |
| CYP inhibitory promiscuity | - | 0.7774 | 77.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.6153 | 61.53% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7050 | 70.50% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7016 | 70.16% |
| skin sensitisation | - | 0.7758 | 77.58% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6251 | 62.51% |
| Acute Oral Toxicity (c) | III | 0.7582 | 75.82% |
| Estrogen receptor binding | + | 0.6131 | 61.31% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | + | 0.8229 | 82.29% |
| Aromatase binding | + | 0.5198 | 51.98% |
| PPAR gamma | + | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 91.60% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.66% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.22% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.62% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.47% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.38% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.36% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
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 | 12313649 |
| NPASS | NPC91858 |
| LOTUS | LTS0158625 |
| wikiData | Q27137578 |