Helifolen-15-al

Details

Top
Internal ID 16a77d07-7e82-4226-9b20-623c761ca1ee
Taxonomy Organic oxygen compounds > Organic oxides
IUPAC Name 6,6,7-trimethyltricyclo[5.2.2.01,5]undec-8-ene-2-carbaldehyde
SMILES (Canonical) CC1(C2CCC(C23CCC1(C=C3)C)C=O)C
SMILES (Isomeric) CC1(C2CCC(C23CCC1(C=C3)C)C=O)C
InChI InChI=1S/C15H22O/c1-13(2)12-5-4-11(10-16)15(12)8-6-14(13,3)7-9-15/h6,8,10-12H,4-5,7,9H2,1-3H3
InChI Key IHDVAQYHWXGXMH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H22O
Molecular Weight 218.33 g/mol
Exact Mass 218.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
IHDVAQYHWXGXMH-UHFFFAOYSA-N
Q67879911

2D Structure

Top
2D Structure of Helifolen-15-al

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 + 0.7288 72.88%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Lysosomes 0.4705 47.05%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.9258 92.58%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8897 88.97%
P-glycoprotein inhibitior - 0.9397 93.97%
P-glycoprotein substrate - 0.9023 90.23%
CYP3A4 substrate + 0.5361 53.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8012 80.12%
CYP3A4 inhibition - 0.9244 92.44%
CYP2C9 inhibition - 0.8134 81.34%
CYP2C19 inhibition - 0.6557 65.57%
CYP2D6 inhibition - 0.9670 96.70%
CYP1A2 inhibition - 0.8296 82.96%
CYP2C8 inhibition - 0.8709 87.09%
CYP inhibitory promiscuity - 0.6994 69.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9383 93.83%
Eye irritation - 0.5000 50.00%
Skin irritation - 0.5728 57.28%
Skin corrosion - 0.9789 97.89%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5051 50.51%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation + 0.8491 84.91%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6760 67.60%
Estrogen receptor binding - 0.6154 61.54%
Androgen receptor binding - 0.5103 51.03%
Thyroid receptor binding - 0.5498 54.98%
Glucocorticoid receptor binding - 0.7831 78.31%
Aromatase binding - 0.7062 70.62%
PPAR gamma - 0.8353 83.53%
Honey bee toxicity - 0.8335 83.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL1951 P21397 Monoamine oxidase A 87.67% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.66% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 85.51% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.42% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.80% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.34% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.18% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.74% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.28% 96.61%

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.
Lantana camara

Cross-Links

Top
PubChem 91747477
LOTUS LTS0189844
wikiData Q67879911