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[2-[7-[3-(2,3-Dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

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 c78a5eb7-640c-4157-acbf-a014156ef4c6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [2-[7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-13,18,20,22-25,27-28,32-33,35-36H,8,14-17H2,1-7H3
InChI Key UXWUPTLRGTUYKD-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O9
Molecular Weight 552.70 g/mol
Exact Mass 552.32983310 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[7-[3-(2,3-Dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9352 93.52%
Caco-2 - 0.8252 82.52%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7915 79.15%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7146 71.46%
P-glycoprotein inhibitior + 0.6771 67.71%
P-glycoprotein substrate + 0.6609 66.09%
CYP3A4 substrate + 0.7126 71.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8916 89.16%
CYP3A4 inhibition + 0.7062 70.62%
CYP2C9 inhibition - 0.6964 69.64%
CYP2C19 inhibition - 0.6178 61.78%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.7222 72.22%
CYP2C8 inhibition + 0.6456 64.56%
CYP inhibitory promiscuity - 0.9337 93.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5476 54.76%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.5457 54.57%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7695 76.95%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.8131 81.31%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6947 69.47%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6130 61.30%
Acute Oral Toxicity (c) III 0.5069 50.69%
Estrogen receptor binding + 0.7645 76.45%
Androgen receptor binding + 0.5711 57.11%
Thyroid receptor binding + 0.5579 55.79%
Glucocorticoid receptor binding + 0.7312 73.12%
Aromatase binding + 0.6372 63.72%
PPAR gamma + 0.6003 60.03%
Honey bee toxicity - 0.7225 72.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9570 95.70%

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 99.55% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.24% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.97% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.83% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.82% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.39% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 89.17% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.11% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.80% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.13% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.03% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.73% 94.73%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.44% 92.68%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.04% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.98% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.64% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.76% 96.90%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.22% 82.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.41% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.81% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 81.61% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.97% 99.17%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 80.95% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.89% 91.19%

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 73087814
LOTUS LTS0000739
wikiData Q104199054