[7,7,12,16-Tetramethyl-15-(6-methylhepta-1,5-dien-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

Top
Internal ID 1e16b55b-975c-4d94-a68f-09141a2c1cbb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [7,7,12,16-tetramethyl-15-(6-methylhepta-1,5-dien-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC(=CCCC(=C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C
SMILES (Isomeric) CC(=CCCC(=C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C
InChI InChI=1S/C32H50O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,24-27H,3,9,11-20H2,1-2,4-8H3
InChI Key NFFNKIUYXJDNKK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H50O2
Molecular Weight 466.70 g/mol
Exact Mass 466.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.20
Atomic LogP (AlogP) 8.66
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [7,7,12,16-Tetramethyl-15-(6-methylhepta-1,5-dien-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.6044 60.44%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6138 61.38%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.7898 78.98%
OATP1B3 inhibitior - 0.4397 43.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9520 95.20%
P-glycoprotein inhibitior + 0.6212 62.12%
P-glycoprotein substrate - 0.7691 76.91%
CYP3A4 substrate + 0.6768 67.68%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.8011 80.11%
CYP2C9 inhibition - 0.8054 80.54%
CYP2C19 inhibition + 0.6212 62.12%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.7962 79.62%
CYP2C8 inhibition + 0.5194 51.94%
CYP inhibitory promiscuity - 0.6805 68.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5557 55.57%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.5317 53.17%
Skin corrosion - 0.9744 97.44%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8367 83.67%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7196 71.96%
skin sensitisation + 0.5763 57.63%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6559 65.59%
Acute Oral Toxicity (c) III 0.7322 73.22%
Estrogen receptor binding + 0.8020 80.20%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding + 0.5558 55.58%
Glucocorticoid receptor binding + 0.8123 81.23%
Aromatase binding + 0.7848 78.48%
PPAR gamma + 0.6786 67.86%
Honey bee toxicity - 0.6574 65.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5955 59.55%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.71% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.18% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.40% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.63% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.58% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.36% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.76% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.51% 95.50%
CHEMBL233 P35372 Mu opioid receptor 83.44% 97.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.30% 93.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.23% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.58% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.13% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.11% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.09% 100.00%

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.
Artemisia argyi

Cross-Links

Top
PubChem 163031169
LOTUS LTS0142626
wikiData Q105178433