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dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,10,25,26-tetramethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-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 8668be0b-043a-4984-bb61-962f5314c97c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
IUPAC Name dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,10,25,26-tetramethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H52N4O12/c1-55-33-21-27-31(23-35(33)57-3)49(39(53)59-5)43-13-11-41-9-7-17-47(41)19-15-45(27,43)61-37(51)30-26-42-10-8-18-48(42)20-16-46(62-38(52)29(43)25-41)28-22-34(56-2)36(58-4)24-32(28)50(40(54)60-6)44(30,46)14-12-42/h7-10,21-24,29-30H,11-20,25-26H2,1-6H3/t29-,30-,41+,42+,43+,44+,45+,46+/m0/s1
InChI Key VVJIRXJJNOMOON-KVCFCABKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H52N4O12
Molecular Weight 852.90 g/mol
Exact Mass 852.35817311 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,10,25,26-tetramethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetrazaundecacyclo[20.10.6.66,17.01,36.03,30.06,14.07,12.014,19.022,30.023,28.017,42]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9601 96.01%
Caco-2 - 0.8015 80.15%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5998 59.98%
OATP2B1 inhibitior - 0.7227 72.27%
OATP1B1 inhibitior + 0.8712 87.12%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8257 82.57%
P-glycoprotein substrate + 0.5766 57.66%
CYP3A4 substrate + 0.6747 67.47%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate + 0.3798 37.98%
CYP3A4 inhibition + 0.5618 56.18%
CYP2C9 inhibition - 0.6830 68.30%
CYP2C19 inhibition - 0.5384 53.84%
CYP2D6 inhibition - 0.8948 89.48%
CYP1A2 inhibition - 0.8681 86.81%
CYP2C8 inhibition - 0.6520 65.20%
CYP inhibitory promiscuity - 0.6732 67.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4538 45.38%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8192 81.92%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8024 80.24%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5104 51.04%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5649 56.49%
Acute Oral Toxicity (c) III 0.6713 67.13%
Estrogen receptor binding + 0.7990 79.90%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding + 0.6658 66.58%
Glucocorticoid receptor binding + 0.7957 79.57%
Aromatase binding + 0.6013 60.13%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.8375 83.75%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9855 98.55%

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 99.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.90% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.67% 94.45%
CHEMBL4208 P20618 Proteasome component C5 91.61% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.55% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.10% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.83% 97.14%
CHEMBL2581 P07339 Cathepsin D 89.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.74% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.61% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.39% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.24% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.81% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.25% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.21% 82.69%
CHEMBL5028 O14672 ADAM10 81.18% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.21% 94.42%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.02% 90.24%

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.
Kopsia tenuis

Cross-Links

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PubChem 163003339
LOTUS LTS0043149
wikiData Q105297693