(1R,3S,4S,5R,8R,10S,13S,14R,20S,21S)-10-hydroxy-20-(hydroxymethyl)-3,4,5,9,9,13,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-23-one
| Internal ID | e2549e53-9180-4c2f-b142-4d4e83c9509d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,3S,4S,5R,8R,10S,13S,14R,20S,21S)-10-hydroxy-20-(hydroxymethyl)-3,4,5,9,9,13,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-23-one |
| SMILES (Canonical) | CC1CC23CC(C(CC2=C4C1(C5(CCC6C(C(CCC6(C5C=C4)C)O)(C)C)C)C)(C)CO)OC3=O |
| SMILES (Isomeric) | C[C@H]1C[C@@]23C[C@@H]([C@](CC2=C4[C@@]1([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C4)(CC[C@@H](C6(C)C)O)C)C)C)(C)CO)OC3=O |
| InChI | InChI=1S/C31H46O4/c1-18-14-31-16-24(35-25(31)34)27(4,17-32)15-20(31)19-8-9-22-28(5)12-11-23(33)26(2,3)21(28)10-13-29(22,6)30(18,19)7/h8-9,18,21-24,32-33H,10-17H2,1-7H3/t18-,21-,22+,23-,24-,27-,28-,29+,30+,31+/m0/s1 |
| InChI Key | VUECGTAXZDOSQI-ZAJBUVRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46O4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4S,5R,8R,10S,13S,14R,20S,21S)-10-hydroxy-20-(hydroxymethyl)-3,4,5,9,9,13,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-23-one](https://plantaedb.com/storage/docs/compounds/2023/11/7091bee0-855a-11ee-bcae-df93ebe6b6ce.jpg "2D Structure of (1R,3S,4S,5R,8R,10S,13S,14R,20S,21S)-10-hydroxy-20-(hydroxymethyl)-3,4,5,9,9,13,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-23-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5606 | 56.06% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7969 | 79.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7858 | 78.58% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5141 | 51.41% |
| BSEP inhibitior | + | 0.8174 | 81.74% |
| P-glycoprotein inhibitior | - | 0.5703 | 57.03% |
| P-glycoprotein substrate | - | 0.5717 | 57.17% |
| CYP3A4 substrate | + | 0.7087 | 70.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.6485 | 64.85% |
| CYP2C9 inhibition | - | 0.7694 | 76.94% |
| CYP2C19 inhibition | - | 0.8879 | 88.79% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8168 | 81.68% |
| CYP2C8 inhibition | - | 0.5650 | 56.50% |
| CYP inhibitory promiscuity | - | 0.8466 | 84.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4931 | 49.31% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | + | 0.5497 | 54.97% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3901 | 39.01% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7070 | 70.70% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | + | 0.7560 | 75.60% |
| Androgen receptor binding | + | 0.7017 | 70.17% |
| Thyroid receptor binding | + | 0.6755 | 67.55% |
| Glucocorticoid receptor binding | + | 0.8274 | 82.74% |
| Aromatase binding | + | 0.7607 | 76.07% |
| PPAR gamma | + | 0.6266 | 62.66% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 94.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.51% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.17% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.99% | 94.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.39% | 98.03% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.78% | 97.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.62% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.13% | 94.75% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.09% | 98.46% |
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 | 101687690 |
| LOTUS | LTS0171473 |
| wikiData | Q105297159 |