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methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-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 73a2177b-7241-4e0f-92b1-7fee48ce1f05
Taxonomy Alkaloids and derivatives > Aspidospermatan-type alkaloids
IUPAC Name methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25,31,34,36-38,44H,10-24H2,1-2H3/t25?,31?,34-,36-,37?,38?,39-,40+,41-,42?,43?/m0/s1
InChI Key IWNZQRZTZRLAFI-KWUSYGKISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H50N4O5
Molecular Weight 702.90 g/mol
Exact Mass 702.37812071 g/mol
Topological Polar Surface Area (TPSA) 75.70 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (11'R,12R,17S,24'S,25'R)-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9388 93.88%
Caco-2 - 0.7844 78.44%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6583 65.83%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8543 85.43%
P-glycoprotein substrate + 0.8318 83.18%
CYP3A4 substrate + 0.7500 75.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.7601 76.01%
CYP2C9 inhibition - 0.8224 82.24%
CYP2C19 inhibition - 0.8191 81.91%
CYP2D6 inhibition - 0.7237 72.37%
CYP1A2 inhibition - 0.6132 61.32%
CYP2C8 inhibition + 0.7968 79.68%
CYP inhibitory promiscuity - 0.5200 52.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5327 53.27%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9371 93.71%
Skin irritation - 0.7799 77.99%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7864 78.64%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.6408 64.08%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5682 56.82%
Acute Oral Toxicity (c) III 0.5569 55.69%
Estrogen receptor binding + 0.8747 87.47%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding + 0.6200 62.00%
Glucocorticoid receptor binding + 0.7836 78.36%
Aromatase binding + 0.5937 59.37%
PPAR gamma + 0.7584 75.84%
Honey bee toxicity - 0.7623 76.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9566 95.66%

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 99.61% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.28% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.81% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.69% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 91.74% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.24% 98.95%
CHEMBL5028 O14672 ADAM10 89.61% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.85% 93.03%
CHEMBL230 P35354 Cyclooxygenase-2 87.40% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.15% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.45% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.66% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.66% 91.07%
CHEMBL4208 P20618 Proteasome component C5 82.80% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.72% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.33% 95.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.32% 97.28%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.14% 89.62%

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 162998126
LOTUS LTS0268361
wikiData Q105121763