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methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetrazaundecacyclo[26.9.2.110,14.01,30.03,20.05,18.07,17.022,30.024,29.031,36.017,40]tetraconta-3,5(18),7,11,19,31,33,35-octaene-38-carboxylate

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 5c91b93f-790a-4ced-9a45-7b3cf763149a
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetrazaundecacyclo[26.9.2.110,14.01,30.03,20.05,18.07,17.022,30.024,29.031,36.017,40]tetraconta-3,5(18),7,11,19,31,33,35-octaene-38-carboxylate
SMILES (Canonical) CCC12CCCN3C1C45C(C3)CC6=CC7=C(C=C6OC4(C(C2)C(=O)OC)NC8=CC=CC=C58)NC9=CCC1(C=CCN2C1C97CC2)CC
SMILES (Isomeric) CC[C@]12CCCN3[C@H]1C45C(C3)CC6=CC7=C(C=C6OC4(C(C2)C(=O)OC)NC8=CC=CC=C58)NC9=CC[C@@]1(C=CCN2C1C97CC2)CC
InChI InChI=1S/C41H48N4O3/c1-4-37-13-8-17-44-19-16-39(35(37)44)28-21-25-20-26-24-45-18-9-14-38(5-2)23-29(34(46)47-3)41(48-32(25)22-31(28)42-33(39)12-15-37)40(26,36(38)45)27-10-6-7-11-30(27)43-41/h6-8,10-13,21-22,26,29,35-36,42-43H,4-5,9,14-20,23-24H2,1-3H3/t26?,29?,35?,36-,37+,38-,39?,40?,41?/m1/s1
InChI Key ULEIPIBNAUMOML-WWEBMVIBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48N4O3
Molecular Weight 644.80 g/mol
Exact Mass 644.37264141 g/mol
Topological Polar Surface Area (TPSA) 66.10 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (10R,28R,29R)-10,28-diethyl-2-oxa-6,14,24,37-tetrazaundecacyclo[26.9.2.110,14.01,30.03,20.05,18.07,17.022,30.024,29.031,36.017,40]tetraconta-3,5(18),7,11,19,31,33,35-octaene-38-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9543 95.43%
Caco-2 - 0.7622 76.22%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6802 68.02%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8926 89.26%
P-glycoprotein substrate + 0.8405 84.05%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7535 75.35%
CYP3A4 inhibition - 0.5927 59.27%
CYP2C9 inhibition - 0.7765 77.65%
CYP2C19 inhibition - 0.7703 77.03%
CYP2D6 inhibition - 0.7200 72.00%
CYP1A2 inhibition - 0.6153 61.53%
CYP2C8 inhibition + 0.7816 78.16%
CYP inhibitory promiscuity + 0.5313 53.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6247 62.47%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9368 93.68%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9104 91.04%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8492 84.92%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6242 62.42%
Acute Oral Toxicity (c) III 0.5732 57.32%
Estrogen receptor binding + 0.8717 87.17%
Androgen receptor binding + 0.7747 77.47%
Thyroid receptor binding + 0.6446 64.46%
Glucocorticoid receptor binding + 0.8379 83.79%
Aromatase binding + 0.6193 61.93%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.7423 74.23%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL2581 P07339 Cathepsin D 98.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.16% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.75% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.39% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.19% 82.69%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.41% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.01% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.79% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.36% 90.95%
CHEMBL230 P35354 Cyclooxygenase-2 87.19% 89.63%
CHEMBL4208 P20618 Proteasome component C5 85.29% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.11% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.04% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.50% 97.09%
CHEMBL5028 O14672 ADAM10 83.90% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.24% 97.28%
CHEMBL236 P41143 Delta opioid receptor 81.30% 99.35%
CHEMBL2535 P11166 Glucose transporter 81.09% 98.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.80% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.46% 94.00%

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.
Melodinus fusiformis

Cross-Links

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PubChem 102469734
LOTUS LTS0204844
wikiData Q105275064