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(1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexazaundecacyclo[25.13.1.11,33.12,6.17,11.113,21.122,26.014,19.031,41.034,39.021,45]hexatetracontane

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 3d481690-188d-4f78-aa98-5ddde69e2bfa
Taxonomy Alkaloids and derivatives > Lupin alkaloids > Aloperine and related alkaloids > Ormosia-type alkaloids
IUPAC Name (1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexazaundecacyclo[25.13.1.11,33.12,6.17,11.113,21.122,26.014,19.031,41.034,39.021,45]hexatetracontane
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H66N6/c1-3-17-43-25-39-23-29(31(43)11-1)21-27-9-7-19-45(37(27)39)36-16-6-14-34(42-36)40-24-30(32-12-2-4-18-44(32)26-40)22-28-10-8-20-46(38(28)40)35-15-5-13-33(39)41-35/h27-38,41-42H,1-26H2/t27-,28-,29-,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40-/m1/s1
InChI Key QFFYCMZMPCVGBX-SUJNLOJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66N6
Molecular Weight 631.00 g/mol
Exact Mass 630.53489613 g/mol
Topological Polar Surface Area (TPSA) 37.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,6R,11R,13R,14S,21S,22S,26S,31R,33S,34S,41S,45S)-7,19,27,39,43,46-hexazaundecacyclo[25.13.1.11,33.12,6.17,11.113,21.122,26.014,19.031,41.034,39.021,45]hexatetracontane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9733 97.33%
Caco-2 - 0.7822 78.22%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.7249 72.49%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.9159 91.59%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.6579 65.79%
P-glycoprotein inhibitior - 0.5791 57.91%
P-glycoprotein substrate - 0.5838 58.38%
CYP3A4 substrate + 0.5566 55.66%
CYP2C9 substrate - 0.6440 64.40%
CYP2D6 substrate + 0.4543 45.43%
CYP3A4 inhibition - 0.9108 91.08%
CYP2C9 inhibition - 0.9557 95.57%
CYP2C19 inhibition - 0.9570 95.70%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition - 0.8649 86.49%
CYP2C8 inhibition - 0.7531 75.31%
CYP inhibitory promiscuity - 0.9432 94.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7025 70.25%
Eye corrosion - 0.7714 77.14%
Eye irritation - 0.8352 83.52%
Skin irritation - 0.5874 58.74%
Skin corrosion - 0.6506 65.06%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4570 45.70%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6435 64.35%
Acute Oral Toxicity (c) III 0.5642 56.42%
Estrogen receptor binding + 0.7515 75.15%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding + 0.5268 52.68%
Glucocorticoid receptor binding + 0.5790 57.90%
Aromatase binding + 0.6923 69.23%
PPAR gamma + 0.6207 62.07%
Honey bee toxicity - 0.8696 86.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity - 0.8063 80.63%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.24% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.61% 93.04%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.94% 90.71%
CHEMBL238 Q01959 Dopamine transporter 91.60% 95.88%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 89.52% 94.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.41% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.37% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.97% 99.18%
CHEMBL228 P31645 Serotonin transporter 87.63% 95.51%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.55% 95.50%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 86.90% 97.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.05% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.51% 93.40%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.42% 93.03%
CHEMBL3023 Q9NRA0 Sphingosine kinase 2 85.12% 95.61%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 85.09% 98.33%
CHEMBL3012 Q13946 Phosphodiesterase 7A 84.87% 99.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.16% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.15% 92.94%
CHEMBL237 P41145 Kappa opioid receptor 83.18% 98.10%
CHEMBL3384 Q16512 Protein kinase N1 81.90% 80.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.58% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.87% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.86% 88.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.45% 88.42%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162903832
LOTUS LTS0060427
wikiData Q105219535