(3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one

Details

Top
Internal ID ec600c44-653f-4c6a-ae4e-22e832c262ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one
SMILES (Canonical) CC(=CCCC(C)(C=C)O)C(=O)C=CC(C)(C)O
SMILES (Isomeric) C/C(=C\CC[C@@](C)(C=C)O)/C(=O)/C=C/C(C)(C)O
InChI InChI=1S/C15H24O3/c1-6-15(5,18)10-7-8-12(2)13(16)9-11-14(3,4)17/h6,8-9,11,17-18H,1,7,10H2,2-5H3/b11-9+,12-8+/t15-/m1/s1
InChI Key VYIREGMADMJLEN-QXGOTDITSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3E,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-3,6,11-trien-5-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 + 0.6215 62.15%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5254 52.54%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9542 95.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5657 56.57%
P-glycoprotein inhibitior - 0.9272 92.72%
P-glycoprotein substrate - 0.8761 87.61%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition - 0.7134 71.34%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.8529 85.29%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.7896 78.96%
CYP2C8 inhibition - 0.8792 87.92%
CYP inhibitory promiscuity - 0.8429 84.29%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.8186 81.86%
Eye irritation + 0.8517 85.17%
Skin irritation + 0.7321 73.21%
Skin corrosion - 0.8506 85.06%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7362 73.62%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5924 59.24%
skin sensitisation + 0.8396 83.96%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.8642 86.42%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity + 0.5249 52.49%
Acute Oral Toxicity (c) III 0.6639 66.39%
Estrogen receptor binding - 0.5684 56.84%
Androgen receptor binding - 0.8439 84.39%
Thyroid receptor binding - 0.6776 67.76%
Glucocorticoid receptor binding - 0.5127 51.27%
Aromatase binding - 0.6643 66.43%
PPAR gamma + 0.5421 54.21%
Honey bee toxicity - 0.8565 85.65%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8312 83.12%

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
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.72% 90.93%
CHEMBL2581 P07339 Cathepsin D 86.80% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.92% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.73% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.79% 91.11%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.59% 98.75%

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 douglasiana
Artemisia pallens

Cross-Links

Top
PubChem 163015498
LOTUS LTS0023258
wikiData Q105299011