PlantaeDB Logo
Login Sign-up

[(1R,3S,5S,8S,12E,15S)-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-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

Top
Internal ID 573c8290-d16c-4f00-bd81-72df16ca0a4b
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name [(1R,3S,5S,8S,12E,15S)-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl] acetate
SMILES (Canonical) CC1=CCCC(=C)C(CCC2(C(O2)CC3C(C1)OC(=O)C3=C)C)OC(=O)C
SMILES (Isomeric) C/C/1=C\CCC(=C)[C@H](CC[C@]2([C@@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)OC(=O)C
InChI InChI=1S/C22H30O5/c1-13-7-6-8-14(2)18(25-16(4)23)9-10-22(5)20(27-22)12-17-15(3)21(24)26-19(17)11-13/h7,17-20H,2-3,6,8-12H2,1,4-5H3/b13-7+/t17-,18+,19+,20+,22+/m1/s1
InChI Key GZLQBGSKQMKJPQ-VQLWEPJQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H30O5
Molecular Weight 374.50 g/mol
Exact Mass 374.20932405 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,3S,5S,8S,12E,15S)-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9851 98.51%
Caco-2 + 0.5637 56.37%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6610 66.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9093 90.93%
OATP1B3 inhibitior + 0.8601 86.01%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7268 72.68%
P-glycoprotein inhibitior + 0.6540 65.40%
P-glycoprotein substrate - 0.7173 71.73%
CYP3A4 substrate + 0.6765 67.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition - 0.6553 65.53%
CYP2C9 inhibition - 0.8374 83.74%
CYP2C19 inhibition - 0.8225 82.25%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition + 0.6630 66.30%
CYP2C8 inhibition + 0.6564 65.64%
CYP inhibitory promiscuity - 0.9266 92.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5942 59.42%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.8097 80.97%
Skin irritation - 0.5413 54.13%
Skin corrosion - 0.8931 89.31%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7219 72.19%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6782 67.82%
skin sensitisation - 0.6920 69.20%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7959 79.59%
Acute Oral Toxicity (c) III 0.6497 64.97%
Estrogen receptor binding + 0.7640 76.40%
Androgen receptor binding + 0.6066 60.66%
Thyroid receptor binding + 0.5803 58.03%
Glucocorticoid receptor binding + 0.8169 81.69%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.6783 67.83%
Honey bee toxicity - 0.6830 68.30%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9939 99.39%

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 97.92% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.60% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.14% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.27% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.60% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.38% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.15% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.70% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.44% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.73% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.33% 94.80%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.59% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.08% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.90% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.04% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.35% 95.50%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%

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.
There are no matching plants.

Cross-Links

Top
PubChem 162885815
LOTUS LTS0010301
wikiData Q105024441