(1aS,2aR,5R,5aR,7R,7aR)-1a-[2-[(3R,5aR,6R,7S,9aR)-3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5,7a-tetramethyl-2a,3,4,5a,6,7-hexahydroazuleno[5,6-b]oxirene-5,7-diol
| Internal ID | 70080678-3c6a-4548-901c-4dc176463b5e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1aS,2aR,5R,5aR,7R,7aR)-1a-[2-[(3R,5aR,6R,7S,9aR)-3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5,7a-tetramethyl-2a,3,4,5a,6,7-hexahydroazuleno[5,6-b]oxirene-5,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O6/c1-24(2)18-9-14-27(6,33)19(18)17-22(32)29(8)30(24,36-29)16-10-20-26(5)13-11-21(31)25(3,4)35-23(26)12-15-28(20,7)34/h18-23,31-34H,9-17H2,1-8H3/t18-,19-,20-,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1 |
| InChI Key | WWWZOBMNBOEYTA-VFBDFASRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1aS,2aR,5R,5aR,7R,7aR)-1a-[2-[(3R,5aR,6R,7S,9aR)-3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5,7a-tetramethyl-2a,3,4,5a,6,7-hexahydroazuleno[5,6-b]oxirene-5,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/89db18c0-8736-11ee-8b58-9b238b0dd19a.jpg "2D Structure of (1aS,2aR,5R,5aR,7R,7aR)-1a-[2-[(3R,5aR,6R,7S,9aR)-3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-2,2,5,7a-tetramethyl-2a,3,4,5a,6,7-hexahydroazuleno[5,6-b]oxirene-5,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7166 | 71.66% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5151 | 51.51% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.5841 | 58.41% |
| P-glycoprotein substrate | + | 0.5067 | 50.67% |
| CYP3A4 substrate | + | 0.7060 | 70.60% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.7288 | 72.88% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.7289 | 72.89% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.6993 | 69.93% |
| CYP2C8 inhibition | + | 0.5946 | 59.46% |
| CYP inhibitory promiscuity | - | 0.9476 | 94.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6280 | 62.80% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | - | 0.5686 | 56.86% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5390 | 53.90% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6916 | 69.16% |
| skin sensitisation | - | 0.7626 | 76.26% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7821 | 78.21% |
| Acute Oral Toxicity (c) | III | 0.4050 | 40.50% |
| Estrogen receptor binding | + | 0.6248 | 62.48% |
| Androgen receptor binding | + | 0.7245 | 72.45% |
| Thyroid receptor binding | + | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | + | 0.6700 | 67.00% |
| Aromatase binding | + | 0.7336 | 73.36% |
| PPAR gamma | + | 0.5227 | 52.27% |
| Honey bee toxicity | - | 0.7870 | 78.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8491 | 84.91% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.01% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.60% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.73% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.57% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.84% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.60% | 96.43% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.16% | 85.11% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.91% | 97.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.41% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.04% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.82% | 98.46% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.76% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.69% | 97.14% |
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 | 162933618 |
| LOTUS | LTS0063152 |
| wikiData | Q105314406 |