CID 162885071

Details

Top
Internal ID 3f56f26b-0bd6-4d47-84e0-d59e77e5b06e
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name
SMILES (Canonical) CC1CC2C3C(C14CCC5(O4)CC(OC5)OC)(CCC(=O)C3(C(=O)O2)C)C
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@@H]3[C@@]([C@@]14CC[C@@]5(O4)C[C@H](OC5)OC)(CCC(=O)[C@@]3(C(=O)O2)C)C
InChI InChI=1S/C21H30O6/c1-12-9-13-16-18(2,6-5-14(22)19(16,3)17(23)26-13)21(12)8-7-20(27-21)10-15(24-4)25-11-20/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15+,16-,18+,19+,20-,21-/m1/s1
InChI Key MMALGGPAFYVCCV-VOOSCRNSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H30O6
Molecular Weight 378.50 g/mol
Exact Mass 378.20423867 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of CID 162885071

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 + 0.5725 57.25%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7761 77.61%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.9003 90.03%
OATP1B3 inhibitior + 0.9808 98.08%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.5606 56.06%
P-glycoprotein inhibitior - 0.5309 53.09%
P-glycoprotein substrate - 0.6224 62.24%
CYP3A4 substrate + 0.6725 67.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.8329 83.29%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.8902 89.02%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.8975 89.75%
CYP2C8 inhibition + 0.5352 53.52%
CYP inhibitory promiscuity - 0.9440 94.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5563 55.63%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8907 89.07%
Skin irritation - 0.7351 73.51%
Skin corrosion - 0.9063 90.63%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6020 60.20%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.6051 60.51%
skin sensitisation - 0.9181 91.81%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.7360 73.60%
Acute Oral Toxicity (c) III 0.4828 48.28%
Estrogen receptor binding + 0.8325 83.25%
Androgen receptor binding + 0.6868 68.68%
Thyroid receptor binding + 0.6838 68.38%
Glucocorticoid receptor binding + 0.7810 78.10%
Aromatase binding + 0.8505 85.05%
PPAR gamma + 0.7384 73.84%
Honey bee toxicity - 0.7091 70.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9569 95.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.90% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.00% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.80% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.62% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.43% 91.11%
CHEMBL240 Q12809 HERG 89.95% 89.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.93% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.88% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.69% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.70% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.48% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 83.31% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.07% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.04% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.74% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.30% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.53% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.50% 92.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.41% 96.39%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.24% 96.00%

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.
Marrubium thessalum

Cross-Links

Top
PubChem 162885071
LOTUS LTS0174923
wikiData Q105167426