(3aS,7S,9aR)-7-hydroxy-1-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
| Internal ID | feecd192-493e-499b-9aea-22321a708de3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aS,7S,9aR)-7-hydroxy-1-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | CC(CCC=C(C)CO)C1=CCC2(C1CC3=C(O2)CCC(C3=O)O)C |
| SMILES (Isomeric) | C[C@@H](CC/C=C(\C)/CO)C1=CC[C@]2([C@@H]1CC3=C(O2)CC[C@@H](C3=O)O)C |
| InChI | InChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-19(25-21)8-7-18(23)20(16)24/h5,9,14,17-18,22-23H,4,6-8,10-12H2,1-3H3/b13-5+/t14-,17+,18-,21-/m0/s1 |
| InChI Key | KOATXBNOVXBDJE-GMOSXKBTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3aS,7S,9aR)-7-hydroxy-1-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/401d1b60-85a3-11ee-8b6c-8bf21f09f999.jpg "2D Structure of (3aS,7S,9aR)-7-hydroxy-1-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.7011 | 70.11% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7767 | 77.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | + | 0.5637 | 56.37% |
| BSEP inhibitior | + | 0.8295 | 82.95% |
| P-glycoprotein inhibitior | - | 0.7052 | 70.52% |
| P-glycoprotein substrate | - | 0.5624 | 56.24% |
| CYP3A4 substrate | + | 0.6364 | 63.64% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.9228 | 92.28% |
| CYP2C19 inhibition | - | 0.9135 | 91.35% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8297 | 82.97% |
| CYP2C8 inhibition | - | 0.8336 | 83.36% |
| CYP inhibitory promiscuity | - | 0.9192 | 91.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6242 | 62.42% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | + | 0.6386 | 63.86% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6814 | 68.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4061 | 40.61% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6321 | 63.21% |
| skin sensitisation | - | 0.9169 | 91.69% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4511 | 45.11% |
| Acute Oral Toxicity (c) | III | 0.6436 | 64.36% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | - | 0.4879 | 48.79% |
| Thyroid receptor binding | + | 0.6913 | 69.13% |
| Glucocorticoid receptor binding | + | 0.9390 | 93.90% |
| Aromatase binding | + | 0.5807 | 58.07% |
| PPAR gamma | + | 0.5576 | 55.76% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9146 | 91.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.81% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.97% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.11% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.24% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.60% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.96% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.34% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.87% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.85% | 94.45% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.68% | 97.50% |
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 | 92973867 |
| LOTUS | LTS0006625 |
| wikiData | Q105143725 |