3-[(3R,4aR,4bS,10aS,10bS,12aS)-1-hydroxy-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-3-yl]-2-hydroxy-2H-furan-5-one
| Internal ID | 0a84a600-3ffc-4d2c-9dca-0515be95f5da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(3R,4aR,4bS,10aS,10bS,12aS)-1-hydroxy-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-3-yl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CCC4C3CC(OC4O)C5=CC(=O)OC5O)C)C)C |
| SMILES (Isomeric) | C[C@@]12CCC3[C@@]([C@H]1CC[C@H]4[C@H]2C[C@@H](OC4O)C5=CC(=O)OC5O)(CCCC3(C)C)C |
| InChI | InChI=1S/C25H38O5/c1-23(2)9-5-10-25(4)18(23)8-11-24(3)16-13-17(15-12-20(26)30-22(15)28)29-21(27)14(16)6-7-19(24)25/h12,14,16-19,21-22,27-28H,5-11,13H2,1-4H3/t14-,16+,17+,18?,19-,21?,22?,24-,25-/m0/s1 |
| InChI Key | KBXIJAUSPXZGMP-ZQICPKEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-[(3R,4aR,4bS,10aS,10bS,12aS)-1-hydroxy-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-3-yl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/442f7b20-853e-11ee-927c-4bee7fbbda5e.jpg "2D Structure of 3-[(3R,4aR,4bS,10aS,10bS,12aS)-1-hydroxy-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-3-yl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.6958 | 69.58% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8406 | 84.06% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8533 | 85.33% |
| OATP1B3 inhibitior | + | 0.7942 | 79.42% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.8107 | 81.07% |
| P-glycoprotein inhibitior | - | 0.5838 | 58.38% |
| P-glycoprotein substrate | - | 0.8459 | 84.59% |
| CYP3A4 substrate | + | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.8836 | 88.36% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | - | 0.7099 | 70.99% |
| CYP inhibitory promiscuity | - | 0.8486 | 84.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5011 | 50.11% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.5168 | 51.68% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3917 | 39.17% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.7677 | 76.77% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6564 | 65.64% |
| Acute Oral Toxicity (c) | I | 0.7138 | 71.38% |
| Estrogen receptor binding | + | 0.9089 | 90.89% |
| Androgen receptor binding | + | 0.6811 | 68.11% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.7854 | 78.54% |
| Aromatase binding | + | 0.7996 | 79.96% |
| PPAR gamma | + | 0.6392 | 63.92% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 96.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.29% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.82% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.66% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 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 | 101945815 |
| LOTUS | LTS0148558 |
| wikiData | Q105138586 |