(3E)-3-[(4E)-8-hydroxy-4,8-dimethyldeca-4,9-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

Details

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Internal ID 6809b810-e12b-49fc-a752-e7b26c6a9f5b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (3E)-3-[(4E)-8-hydroxy-4,8-dimethyldeca-4,9-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILES (Canonical) CC(=CC1CC(=CCCC(=CCCC(C)(C=C)O)C)C(=O)O1)C
SMILES (Isomeric) CC(=CC1C/C(=C\CC/C(=C/CCC(C)(C=C)O)/C)/C(=O)O1)C
InChI InChI=1S/C20H30O3/c1-6-20(5,22)12-8-10-16(4)9-7-11-17-14-18(13-15(2)3)23-19(17)21/h6,10-11,13,18,22H,1,7-9,12,14H2,2-5H3/b16-10+,17-11+
InChI Key PWVATQFEMUUBJD-OTYYAQKOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.64
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3E)-3-[(4E)-8-hydroxy-4,8-dimethyldeca-4,9-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.5617 56.17%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7195 71.95%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9042 90.42%
OATP1B3 inhibitior + 0.8795 87.95%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8106 81.06%
P-glycoprotein inhibitior - 0.7306 73.06%
P-glycoprotein substrate - 0.8063 80.63%
CYP3A4 substrate + 0.6053 60.53%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.8876 88.76%
CYP3A4 inhibition - 0.6073 60.73%
CYP2C9 inhibition - 0.8354 83.54%
CYP2C19 inhibition - 0.8113 81.13%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.7639 76.39%
CYP2C8 inhibition - 0.7805 78.05%
CYP inhibitory promiscuity - 0.9173 91.73%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9128 91.28%
Carcinogenicity (trinary) Non-required 0.6464 64.64%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.7747 77.47%
Skin irritation + 0.5620 56.20%
Skin corrosion - 0.9354 93.54%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5141 51.41%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation + 0.5103 51.03%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5311 53.11%
Acute Oral Toxicity (c) III 0.5448 54.48%
Estrogen receptor binding - 0.6058 60.58%
Androgen receptor binding - 0.5986 59.86%
Thyroid receptor binding + 0.5846 58.46%
Glucocorticoid receptor binding + 0.6874 68.74%
Aromatase binding - 0.6234 62.34%
PPAR gamma + 0.6772 67.72%
Honey bee toxicity - 0.6883 68.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9838 98.38%

Targets

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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
CHEMBL2581 P07339 Cathepsin D 93.17% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.32% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.18% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.91% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.57% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 83.89% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.72% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.66% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.47% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.26% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.16% 93.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.97% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%

Plants that contains it

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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.
Porella navicularis

Cross-Links

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PubChem 100918151
LOTUS LTS0213931
wikiData Q105216007