1-(5,6-dimethylhept-3-en-2-yl)-4-[2-(5-hydroperoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

Details

Top
Internal ID 7b4e63f6-05a9-4e59-815b-8ec316c32dcd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Vitamin D and derivatives
IUPAC Name 1-(5,6-dimethylhept-3-en-2-yl)-4-[2-(5-hydroperoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OO)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OO)C
InChI InChI=1S/C28H44O2/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(30-29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
InChI Key UZDFTFHQIQFFDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H44O2
Molecular Weight 412.60 g/mol
Exact Mass 412.334130642 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 7.50
Atomic LogP (AlogP) 8.14
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-(5,6-dimethylhept-3-en-2-yl)-4-[2-(5-hydroperoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.5301 53.01%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5635 56.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7714 77.14%
OATP1B3 inhibitior + 0.7933 79.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7960 79.60%
P-glycoprotein inhibitior + 0.6803 68.03%
P-glycoprotein substrate - 0.7594 75.94%
CYP3A4 substrate + 0.6179 61.79%
CYP2C9 substrate - 0.6219 62.19%
CYP2D6 substrate - 0.7729 77.29%
CYP3A4 inhibition - 0.6464 64.64%
CYP2C9 inhibition - 0.7592 75.92%
CYP2C19 inhibition - 0.5469 54.69%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.7310 73.10%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6235 62.35%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5377 53.77%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9652 96.52%
Skin irritation - 0.5229 52.29%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3968 39.68%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.5601 56.01%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8779 87.79%
Acute Oral Toxicity (c) III 0.7169 71.69%
Estrogen receptor binding + 0.8649 86.49%
Androgen receptor binding + 0.8488 84.88%
Thyroid receptor binding + 0.6206 62.06%
Glucocorticoid receptor binding + 0.7175 71.75%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6001 60.01%
Honey bee toxicity - 0.7471 74.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9958 99.58%

Targets

Top

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
CHEMBL1977 P11473 Vitamin D receptor 98.34% 99.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.56% 93.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.36% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.87% 82.69%
CHEMBL240 Q12809 HERG 93.75% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.95% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.54% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.35% 95.56%
CHEMBL233 P35372 Mu opioid receptor 89.33% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.28% 93.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.05% 99.18%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.05% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 84.84% 91.49%
CHEMBL237 P41145 Kappa opioid receptor 83.18% 98.10%
CHEMBL1902 P62942 FK506-binding protein 1A 81.53% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.69% 97.14%

Plants that contains it

Top
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.
Zanthoxylum ailanthoides

Cross-Links

Top
PubChem 163080774
LOTUS LTS0143050
wikiData Q105282120