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12-[7-[3-(2,3-Dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 9172da88-2a68-4b4b-975d-1a453509f36a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 12-[7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O8/c1-7-22(30)28(6,34)26-21(35-26)15-17(2)9-8-10-18(3)25-19(4)11-12-23(31)27(5,33)14-13-20(29)16-24(32)36-25/h8-12,17,19-23,25-26,29-31,33-34H,7,13-16H2,1-6H3
InChI Key GOQNOCIWFDQNEZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O8
Molecular Weight 510.70 g/mol
Exact Mass 510.31926842 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-[7-[3-(2,3-Dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-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 + 0.9487 94.87%
Caco-2 - 0.8093 80.93%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5812 58.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7816 78.16%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7068 70.68%
P-glycoprotein inhibitior - 0.4312 43.12%
P-glycoprotein substrate + 0.6468 64.68%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.5205 52.05%
CYP2C9 inhibition - 0.7671 76.71%
CYP2C19 inhibition - 0.6035 60.35%
CYP2D6 inhibition - 0.9273 92.73%
CYP1A2 inhibition - 0.7131 71.31%
CYP2C8 inhibition + 0.5146 51.46%
CYP inhibitory promiscuity - 0.9337 93.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5125 51.25%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9482 94.82%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9068 90.68%
Ames mutagenesis - 0.6640 66.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7768 77.68%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.7612 76.12%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7399 73.99%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding + 0.7314 73.14%
Androgen receptor binding + 0.5509 55.09%
Thyroid receptor binding + 0.5787 57.87%
Glucocorticoid receptor binding + 0.7111 71.11%
Aromatase binding + 0.5942 59.42%
PPAR gamma + 0.5730 57.30%
Honey bee toxicity - 0.7815 78.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9292 92.92%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.30% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.81% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.11% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.62% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.60% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 90.32% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.09% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.15% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.24% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.03% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.80% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.74% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.64% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.53% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 84.40% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.51% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.03% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 82.71% 98.59%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 82.20% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.50% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.64% 94.45%
CHEMBL1871 P10275 Androgen Receptor 80.48% 96.43%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.36% 92.68%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.25% 85.11%

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.
There are no matching plants.

Cross-Links

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PubChem 74020693
LOTUS LTS0216758
wikiData Q104167342