beta-Citraurinene
| Internal ID | 7632b840-fb1b-4315-9fa3-2bc2843d7306 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C |
| InChI | InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14+,25-15+,26-18+/t28-/m1/s1 |
| InChI Key | GKMHSJYLRXLVRG-QZMSTDJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.51 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 58947-97-0 |
| SCHEMBL16063095 |
| CHEBI:175354 |
| DTXSID101102612 |
| (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol |
| 3-Cyclohexen-1-ol, 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15-heptadecaoctaenyl]-, (1R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5144 | 51.44% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4766 | 47.66% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.7879 | 78.79% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9960 | 99.60% |
| P-glycoprotein inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein substrate | - | 0.7592 | 75.92% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7617 | 76.17% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.8555 | 85.55% |
| CYP2C19 inhibition | - | 0.7421 | 74.21% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.8850 | 88.50% |
| CYP2C8 inhibition | - | 0.7461 | 74.61% |
| CYP inhibitory promiscuity | - | 0.8572 | 85.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6852 | 68.52% |
| Carcinogenicity (trinary) | Non-required | 0.5734 | 57.34% |
| Eye corrosion | - | 0.8810 | 88.10% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | + | 0.6753 | 67.53% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9577 | 95.77% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7656 | 76.56% |
| skin sensitisation | + | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7507 | 75.07% |
| Acute Oral Toxicity (c) | III | 0.8378 | 83.78% |
| Estrogen receptor binding | + | 0.7981 | 79.81% |
| Androgen receptor binding | - | 0.5124 | 51.24% |
| Thyroid receptor binding | + | 0.7190 | 71.90% |
| Glucocorticoid receptor binding | + | 0.6473 | 64.73% |
| Aromatase binding | + | 0.6207 | 62.07% |
| PPAR gamma | + | 0.7886 | 78.86% |
| Honey bee toxicity | - | 0.8371 | 83.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8721 | 87.21% |
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 | 93.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.76% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.95% | 83.82% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 85.51% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.83% | 91.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.76% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.14% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.04% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90429320 |
| NPASS | NPC138397 |
| LOTUS | LTS0013700 |
| wikiData | Q105010148 |