PlantaeDB Logo
Login Sign-up

(1R,3R,5R,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-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

Top
Internal ID 1a60ea55-ec6e-4aee-8a3c-b513d11eee23
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (1R,3R,5R,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one
SMILES (Canonical) CCCCCCCC=CC1C(=CC2C3CC(CC34CC(C2(O1)C(=O)O4)O)O)C
SMILES (Isomeric) CCCCCCC/C=C/[C@@H]1C(=C[C@@H]2[C@H]3C[C@H](C[C@@]34C[C@H]([C@]2(O1)C(=O)O4)O)O)C
InChI InChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-19-15(2)11-18-17-12-16(24)13-22(17)14-20(25)23(18,27-19)21(26)28-22/h9-11,16-20,24-25H,3-8,12-14H2,1-2H3/b10-9+/t16-,17-,18-,19-,20-,22-,23+/m1/s1
InChI Key WLNUWQMGOYCODU-OYPDADOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H34O5
Molecular Weight 390.50 g/mol
Exact Mass 390.24062418 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,3R,5R,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 - 0.5887 58.87%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6521 65.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7319 73.19%
BSEP inhibitior - 0.5637 56.37%
P-glycoprotein inhibitior - 0.6525 65.25%
P-glycoprotein substrate + 0.5432 54.32%
CYP3A4 substrate + 0.6488 64.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8046 80.46%
CYP3A4 inhibition - 0.6714 67.14%
CYP2C9 inhibition - 0.9571 95.71%
CYP2C19 inhibition - 0.9231 92.31%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.8588 85.88%
CYP2C8 inhibition + 0.4581 45.81%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4998 49.98%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9715 97.15%
Skin irritation + 0.7014 70.14%
Skin corrosion - 0.9137 91.37%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4653 46.53%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5927 59.27%
skin sensitisation - 0.8288 82.88%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7598 75.98%
Acute Oral Toxicity (c) I 0.4345 43.45%
Estrogen receptor binding + 0.8435 84.35%
Androgen receptor binding + 0.6736 67.36%
Thyroid receptor binding + 0.5373 53.73%
Glucocorticoid receptor binding + 0.7629 76.29%
Aromatase binding + 0.6208 62.08%
PPAR gamma - 0.6212 62.12%
Honey bee toxicity - 0.8791 87.91%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.8053 80.53%
Fish aquatic toxicity + 0.9751 97.51%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.66% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.41% 97.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.04% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.95% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.71% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.38% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.75% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.09% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.02% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.54% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 86.33% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 86.08% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.64% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.50% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 84.17% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.84% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.77% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.89% 97.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.26% 97.21%
CHEMBL1871 P10275 Androgen Receptor 80.22% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.04% 100.00%

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 11794758
LOTUS LTS0015761
wikiData Q105308109