19,20-Dihydroxyspongia-13(16),14-diene
| Internal ID | 4e3aabf6-c15f-4a5a-9886-5f13b4f027b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(3bR,5aS,6S,9aS,9bS)-9a-(hydroxymethyl)-3b,6-dimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[2,1-e][2]benzofuran-6-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-18(12-21)7-3-8-20(13-22)16(18)6-9-19(2)15-11-23-10-14(15)4-5-17(19)20/h10-11,16-17,21-22H,3-9,12-13H2,1-2H3/t16-,17-,18+,19-,20+/m0/s1 |
| InChI Key | HJTMHDSGDBNZJV-UHZRXMQZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 19,20-Dihydroxyspongia-13(16),14-diene |
| BDBM50261358 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.8862 | 88.62% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4660 | 46.60% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.7626 | 76.26% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.6643 | 66.43% |
| BSEP inhibitior | + | 0.7503 | 75.03% |
| P-glycoprotein inhibitior | - | 0.8718 | 87.18% |
| P-glycoprotein substrate | - | 0.8400 | 84.00% |
| CYP3A4 substrate | + | 0.5791 | 57.91% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.6691 | 66.91% |
| CYP3A4 inhibition | - | 0.6680 | 66.80% |
| CYP2C9 inhibition | - | 0.5696 | 56.96% |
| CYP2C19 inhibition | + | 0.5317 | 53.17% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.5051 | 50.51% |
| CYP inhibitory promiscuity | - | 0.5998 | 59.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5793 | 57.93% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.8907 | 89.07% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7058 | 70.58% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8095 | 80.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5691 | 56.91% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.6665 | 66.65% |
| Estrogen receptor binding | + | 0.6949 | 69.49% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.7549 | 75.49% |
| PPAR gamma | - | 0.5466 | 54.66% |
| Honey bee toxicity | - | 0.8774 | 87.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 97.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.61% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.42% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.18% | 97.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.79% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.37% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.68% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.21% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.03% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24878745 |
| LOTUS | LTS0236006 |
| wikiData | Q105029443 |