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(1R,7S,15R,19S,21S,22S,25S,27R,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene

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 87b75618-8e3a-4646-ba61-f31e70b31c35
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name (1R,7S,15R,19S,21S,22S,25S,27R,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene
SMILES (Canonical) CCC1CN2CCC34C2CC1C5C3(C6=CC=CC7=C6N(C5)C8C79CCN1C9CC(C8=C)C(C1)CC)NC1=CC=CC=C41
SMILES (Isomeric) CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@]3(C6=CC=CC7=C6N(C5)[C@@H]8[C@]79CCN1[C@H]9C[C@@H](C8=C)[C@@H](C1)CC)NC1=CC=CC=C41
InChI InChI=1S/C38H46N4/c1-4-23-19-40-15-13-36-28-10-8-11-29-34(28)42(35(36)22(3)25(23)17-32(36)40)21-30-26-18-33-37(14-16-41(33)20-24(26)5-2)27-9-6-7-12-31(27)39-38(29,30)37/h6-12,23-26,30,32-33,35,39H,3-5,13-21H2,1-2H3/t23-,24-,25+,26+,30-,32+,33+,35+,36-,37-,38+/m1/s1
InChI Key YPLCRWUNFYEGFM-XTPALCTHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46N4
Molecular Weight 558.80 g/mol
Exact Mass 558.37224748 g/mol
Topological Polar Surface Area (TPSA) 21.80 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 4
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 (1R,7S,15R,19S,21S,22S,25S,27R,28S,33S,36S)-28,36-diethyl-26-methylidene-8,18,24,30-tetrazaundecacyclo[25.5.2.218,21.12,24.01,25.07,15.07,22.09,14.015,19.030,33.06,35]heptatriaconta-2(35),3,5,9,11,13-hexaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9709 97.09%
Caco-2 - 0.7193 71.93%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4319 43.19%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8904 89.04%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.8761 87.61%
P-glycoprotein substrate + 0.7858 78.58%
CYP3A4 substrate + 0.6599 65.99%
CYP2C9 substrate - 0.8094 80.94%
CYP2D6 substrate + 0.5110 51.10%
CYP3A4 inhibition - 0.8095 80.95%
CYP2C9 inhibition - 0.8027 80.27%
CYP2C19 inhibition - 0.7847 78.47%
CYP2D6 inhibition + 0.6880 68.80%
CYP1A2 inhibition - 0.7677 76.77%
CYP2C8 inhibition + 0.6348 63.48%
CYP inhibitory promiscuity - 0.5967 59.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7299 72.99%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9593 95.93%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.6628 66.28%
Human Ether-a-go-go-Related Gene inhibition + 0.9224 92.24%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8109 81.09%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4867 48.67%
Acute Oral Toxicity (c) II 0.4706 47.06%
Estrogen receptor binding + 0.8105 81.05%
Androgen receptor binding + 0.7862 78.62%
Thyroid receptor binding + 0.5322 53.22%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.6251 62.51%
PPAR gamma + 0.6554 65.54%
Honey bee toxicity - 0.7813 78.13%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9960 99.60%

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 99.28% 96.09%
CHEMBL233 P35372 Mu opioid receptor 98.55% 97.93%
CHEMBL221 P23219 Cyclooxygenase-1 96.71% 90.17%
CHEMBL238 Q01959 Dopamine transporter 95.60% 95.88%
CHEMBL2581 P07339 Cathepsin D 95.24% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.89% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.15% 82.69%
CHEMBL236 P41143 Delta opioid receptor 89.64% 99.35%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.62% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL228 P31645 Serotonin transporter 88.65% 95.51%
CHEMBL222 P23975 Norepinephrine transporter 87.96% 96.06%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.72% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.31% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.79% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.33% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.21% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.41% 93.99%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.26% 93.81%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.96% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.49% 95.89%

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.
Leuconotis griffithii

Cross-Links

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PubChem 163073328
LOTUS LTS0230512
wikiData Q105351733