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methyl (1R,10R,44R,45R)-25-methoxy-4,13-dioxa-17,27,30,40-tetrazatridecacyclo[28.13.1.110,17.01,5.06,29.08,28.010,14.020,28.021,26.033,41.033,44.034,39.020,45]pentatetraconta-21(26),22,24,34,36,38,41-heptaene-42-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 9ae8a7ce-dc5f-4bcc-b54f-8ddc3a9ac2c2
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name methyl (1R,10R,44R,45R)-25-methoxy-4,13-dioxa-17,27,30,40-tetrazatridecacyclo[28.13.1.110,17.01,5.06,29.08,28.010,14.020,28.021,26.033,41.033,44.034,39.020,45]pentatetraconta-21(26),22,24,34,36,38,41-heptaene-42-carboxylate
SMILES (Canonical) COC1=CC=CC2=C1NC34C25CCN6C5C7(CCOC7CC6)CC3CC8C4N9CCC12C9C3(C8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC
SMILES (Isomeric) COC1=CC=CC2=C1NC34C25CCN6[C@H]5[C@]7(CCOC7CC6)CC3CC8C4N9CCC12[C@@H]9[C@@]3(C8OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC
InChI InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-23(21-38-13-18-50-30(38)10-15-45-16-12-41(27,42)37(38)45)20-24-33(42)46-17-11-40-26-6-3-4-8-28(26)43-32(40)25(35(47)49-2)22-39(36(40)46)14-19-51-34(24)39/h3-9,23-24,30,33-34,36-37,43-44H,10-22H2,1-2H3/t23?,24?,30?,33?,34?,36-,37-,38+,39+,40?,41?,42?/m0/s1
InChI Key NNQIWCFSNKVVPR-OREKWXCASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H48N4O5
Molecular Weight 688.90 g/mol
Exact Mass 688.36247064 g/mol
Topological Polar Surface Area (TPSA) 84.50 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,10R,44R,45R)-25-methoxy-4,13-dioxa-17,27,30,40-tetrazatridecacyclo[28.13.1.110,17.01,5.06,29.08,28.010,14.020,28.021,26.033,41.033,44.034,39.020,45]pentatetraconta-21(26),22,24,34,36,38,41-heptaene-42-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9273 92.73%
Caco-2 - 0.7943 79.43%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6395 63.95%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8491 84.91%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8397 83.97%
P-glycoprotein substrate + 0.8184 81.84%
CYP3A4 substrate + 0.7580 75.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7847 78.47%
CYP3A4 inhibition - 0.8022 80.22%
CYP2C9 inhibition - 0.7960 79.60%
CYP2C19 inhibition - 0.8189 81.89%
CYP2D6 inhibition - 0.7234 72.34%
CYP1A2 inhibition - 0.6432 64.32%
CYP2C8 inhibition + 0.8169 81.69%
CYP inhibitory promiscuity - 0.5387 53.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5188 51.88%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.7736 77.36%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8086 80.86%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.8722 87.22%
Acute Oral Toxicity (c) III 0.5675 56.75%
Estrogen receptor binding + 0.8614 86.14%
Androgen receptor binding + 0.7731 77.31%
Thyroid receptor binding + 0.6007 60.07%
Glucocorticoid receptor binding + 0.7762 77.62%
Aromatase binding + 0.6323 63.23%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.7295 72.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9556 95.56%

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 99.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.50% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 94.45% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.73% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.12% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.10% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.89% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.81% 93.03%
CHEMBL5028 O14672 ADAM10 89.16% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.44% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.04% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.98% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.01% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.85% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.36% 94.00%
CHEMBL2581 P07339 Cathepsin D 81.34% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.19% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.17% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.92% 96.38%
CHEMBL4208 P20618 Proteasome component C5 80.81% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 100.00%

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.
Callichilia barteri

Cross-Links

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PubChem 162935191
LOTUS LTS0130271
wikiData Q105182263