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Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3-methoxyphenyl)-1-methyl-4-[3-methyl-5-oxo-5-[(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)oxy]pent-3-enyl]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

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Internal ID 816b8a91-2562-4c67-9edd-ddbffbcf6ba9
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)-1-methyl-4-[3-methyl-5-oxo-5-[(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)oxy]pent-3-enyl]cyclobutane-1,3-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3
InChI Key LKEOSIWTLAAPOY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H81N3O8
Molecular Weight 888.20 g/mol
Exact Mass 887.60236655 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 9.80
Atomic LogP (AlogP) 7.76
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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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)-1-methyl-4-[3-methyl-5-oxo-5-[(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)oxy]pent-3-enyl]cyclobutane-1,3-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8679 86.79%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8093 80.93%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9086 90.86%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9869 98.69%
P-glycoprotein inhibitior + 0.7766 77.66%
P-glycoprotein substrate + 0.7406 74.06%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7541 75.41%
CYP3A4 inhibition - 0.7191 71.91%
CYP2C9 inhibition - 0.8027 80.27%
CYP2C19 inhibition - 0.8627 86.27%
CYP2D6 inhibition - 0.8447 84.47%
CYP1A2 inhibition - 0.8816 88.16%
CYP2C8 inhibition + 0.6616 66.16%
CYP inhibitory promiscuity - 0.8842 88.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5590 55.90%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.7215 72.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4384 43.84%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8610 86.10%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8895 88.95%
Acute Oral Toxicity (c) III 0.6113 61.13%
Estrogen receptor binding + 0.7823 78.23%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.5481 54.81%
Glucocorticoid receptor binding + 0.7873 78.73%
Aromatase binding + 0.5786 57.86%
PPAR gamma + 0.7983 79.83%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9719 97.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.16% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.09% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.20% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.03% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.53% 89.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.43% 82.38%
CHEMBL4208 P20618 Proteasome component C5 88.97% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.02% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.99% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.88% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.45% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.58% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.35% 97.14%

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.
Incarvillea sinensis

Cross-Links

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PubChem 73008637
LOTUS LTS0265226
wikiData Q105153026