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(1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-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 7f9ea7f6-d009-4cd8-b976-8f3fd83a5b47
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
SMILES (Canonical) CC=C1CN2CCC34C2CC1C5C3N(C(C67C8CC9C1(C6N(C5O7)C2=CC=CC=C21)CCN9CC8=CC)OC)C1=CC=CC=C41
SMILES (Isomeric) C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]3N([C@H]([C@@]67[C@H]\8C[C@H]9[C@@]1([C@H]6N([C@H]5O7)C2=CC=CC=C21)CCN9C/C8=C\C)OC)C1=CC=CC=C41
InChI InChI=1S/C39H44N4O2/c1-4-22-20-40-16-14-37-25-10-6-8-12-28(25)42-33(37)32(24(22)18-30(37)40)34-43-29-13-9-7-11-26(29)38-15-17-41-21-23(5-2)27(19-31(38)41)39(45-34,35(38)43)36(42)44-3/h4-13,24,27,30-36H,14-21H2,1-3H3/b22-4+,23-5+/t24-,27-,30-,31-,32+,33-,34-,35+,36-,37+,38+,39+/m0/s1
InChI Key GZRLHJYQGJEBAZ-QNFIBNPWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H44N4O2
Molecular Weight 600.80 g/mol
Exact Mass 600.34642666 g/mol
Topological Polar Surface Area (TPSA) 31.40 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9621 96.21%
Caco-2 - 0.6222 62.22%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4225 42.25%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.8765 87.65%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9938 99.38%
P-glycoprotein inhibitior + 0.9073 90.73%
P-glycoprotein substrate + 0.6050 60.50%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate + 0.5930 59.30%
CYP3A4 inhibition - 0.7920 79.20%
CYP2C9 inhibition - 0.8343 83.43%
CYP2C19 inhibition - 0.7737 77.37%
CYP2D6 inhibition - 0.6584 65.84%
CYP1A2 inhibition - 0.7934 79.34%
CYP2C8 inhibition + 0.6844 68.44%
CYP inhibitory promiscuity - 0.7732 77.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6140 61.40%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9454 94.54%
Skin irritation - 0.7717 77.17%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9349 93.49%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8370 83.70%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4815 48.15%
Acute Oral Toxicity (c) III 0.5079 50.79%
Estrogen receptor binding + 0.8254 82.54%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.6209 62.09%
Glucocorticoid receptor binding + 0.7642 76.42%
Aromatase binding + 0.5726 57.26%
PPAR gamma + 0.6513 65.13%
Honey bee toxicity - 0.7614 76.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8653 86.53%

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 97.55% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL240 Q12809 HERG 93.51% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.49% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.40% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.41% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.77% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.18% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.75% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.13% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.16% 95.83%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.74% 97.25%
CHEMBL5028 O14672 ADAM10 80.50% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.13% 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.
Strychnos divaricans

Cross-Links

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PubChem 102146738
LOTUS LTS0250130
wikiData Q105024550