PlantaeDB Logo
Login Sign-up

Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

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 809b613a-fab4-48a1-8ae5-bc6ed7208b98
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILES (Canonical) CC1CN(CC2C1CC(C2C)OC(=O)C3C(C(C3C4=CC(=C(C=C4)O)OC)C(=O)OC5CC6C(CN(CC6C5C)C)C)C7=CC=C(C=C7)O)C
SMILES (Isomeric) CC1CN(CC2C1CC(C2C)OC(=O)C3C(C(C3C4=CC(=C(C=C4)O)OC)C(=O)OC5CC6C(CN(CC6C5C)C)C)C7=CC=C(C=C7)O)C
InChI InChI=1S/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3
InChI Key JMQHOPANKAOTDB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H56N2O7
Molecular Weight 688.90 g/mol
Exact Mass 688.40875213 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7468 74.68%
Caco-2 - 0.8294 82.94%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7278 72.78%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.9076 90.76%
OATP1B3 inhibitior + 0.9102 91.02%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8013 80.13%
P-glycoprotein inhibitior + 0.7795 77.95%
P-glycoprotein substrate + 0.6036 60.36%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.8289 82.89%
CYP2C9 inhibition - 0.8301 83.01%
CYP2C19 inhibition - 0.8122 81.22%
CYP2D6 inhibition - 0.8296 82.96%
CYP1A2 inhibition - 0.8380 83.80%
CYP2C8 inhibition + 0.5337 53.37%
CYP inhibitory promiscuity - 0.9063 90.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5590 55.90%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.7998 79.98%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.7037 70.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6517 65.17%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6541 65.41%
Acute Oral Toxicity (c) III 0.6278 62.78%
Estrogen receptor binding + 0.7730 77.30%
Androgen receptor binding + 0.7262 72.62%
Thyroid receptor binding - 0.5140 51.40%
Glucocorticoid receptor binding + 0.7562 75.62%
Aromatase binding + 0.5792 57.92%
PPAR gamma + 0.6778 67.78%
Honey bee toxicity - 0.7942 79.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9681 96.81%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.54% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.95% 93.10%
CHEMBL2581 P07339 Cathepsin D 91.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.01% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.74% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.38% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.07% 91.19%
CHEMBL2535 P11166 Glucose transporter 87.75% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.38% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.11% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.94% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.34% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.28% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.63% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.90% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.83% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.70% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.38% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.30% 85.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.14% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.98% 96.95%

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.
Incarvillea sinensis

Cross-Links

Top
PubChem 163048945
LOTUS LTS0025969
wikiData Q105131594