(6R,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione
| Internal ID | 42f86213-a62b-4858-b2c6-81c9ebf35e79 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (6R,6aR,6aS,6bR,8aS,11R,12aR,14aR)-3,6-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-6,6a,7,8,9,11,12,12a,13,14-decahydropicene-2,10-dione |
| SMILES (Canonical) | CC1CC2C(CCC3(C2(CCC4(C3C(C=C5C4=CC(=O)C(=C5C)O)O)C)C)C)(CC1=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3[C@@H](C=C5C4=CC(=O)C(=C5C)O)O)C)C)C)(CC1=O)C |
| InChI | InChI=1S/C28H38O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,20,22,24,30,32H,7-11,14H2,1-6H3/t15-,20-,22-,24+,25+,26+,27+,28-/m1/s1 |
| InChI Key | HVRSOVWJUJGHSI-GNKJXEIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O4 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5410 | 54.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8408 | 84.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5479 | 54.79% |
| BSEP inhibitior | + | 0.9061 | 90.61% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | - | 0.6830 | 68.30% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.7563 | 75.63% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9564 | 95.64% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.7442 | 74.42% |
| CYP2C8 inhibition | - | 0.6125 | 61.25% |
| CYP inhibitory promiscuity | - | 0.9218 | 92.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | + | 0.6776 | 67.76% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7283 | 72.83% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6636 | 66.36% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.6157 | 61.57% |
| Estrogen receptor binding | + | 0.8031 | 80.31% |
| Androgen receptor binding | + | 0.7797 | 77.97% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.8283 | 82.83% |
| Aromatase binding | + | 0.8472 | 84.72% |
| PPAR gamma | + | 0.5665 | 56.65% |
| Honey bee toxicity | - | 0.7655 | 76.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.90% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.61% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.83% | 93.40% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.38% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
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 | 11797303 |
| LOTUS | LTS0043621 |
| wikiData | Q105034397 |