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Methyl 15-ethylidene-10-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-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 171c33a4-32ef-4d64-9f1a-70132f84c1c8
Taxonomy Alkaloids and derivatives > Vobasan alkaloids
IUPAC Name methyl 15-ethylidene-10-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES (Canonical) CC=C1CN(C2CC3=C(C(CC1C2C(=O)OC)N4C5=CC=CC=C5C6=C4C(CC7C(C(C6)N(CC7=CC)C)C(=O)OC)O)NC8=CC=CC=C38)C
SMILES (Isomeric) CC=C1CN(C2CC3=C(C(CC1C2C(=O)OC)N4C5=CC=CC=C5C6=C4C(CC7C(C(C6)N(CC7=CC)C)C(=O)OC)O)NC8=CC=CC=C38)C
InChI InChI=1S/C42H50N4O5/c1-7-23-21-44(3)33-18-29-25-13-9-11-15-31(25)43-39(29)35(17-27(23)37(33)41(48)50-5)46-32-16-12-10-14-26(32)30-19-34-38(42(49)51-6)28(20-36(47)40(30)46)24(8-2)22-45(34)4/h7-16,27-28,33-38,43,47H,17-22H2,1-6H3
InChI Key TYYBJRHYBIULFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50N4O5
Molecular Weight 690.90 g/mol
Exact Mass 690.37812071 g/mol
Topological Polar Surface Area (TPSA) 100.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 15-ethylidene-10-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-12-hydroxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.7970 79.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4612 46.12%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.9129 91.29%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9890 98.90%
P-glycoprotein inhibitior + 0.8832 88.32%
P-glycoprotein substrate + 0.7873 78.73%
CYP3A4 substrate + 0.7396 73.96%
CYP2C9 substrate - 0.8259 82.59%
CYP2D6 substrate - 0.6889 68.89%
CYP3A4 inhibition - 0.9450 94.50%
CYP2C9 inhibition - 0.8090 80.90%
CYP2C19 inhibition - 0.7991 79.91%
CYP2D6 inhibition - 0.7807 78.07%
CYP1A2 inhibition - 0.7678 76.78%
CYP2C8 inhibition + 0.6607 66.07%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5660 56.60%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7591 75.91%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5562 55.62%
Acute Oral Toxicity (c) III 0.6341 63.41%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.7543 75.43%
Thyroid receptor binding + 0.5895 58.95%
Glucocorticoid receptor binding + 0.8005 80.05%
Aromatase binding + 0.5611 56.11%
PPAR gamma + 0.7391 73.91%
Honey bee toxicity - 0.7344 73.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9652 96.52%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.23% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL228 P31645 Serotonin transporter 95.31% 95.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.41% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 93.06% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.63% 89.00%
CHEMBL2535 P11166 Glucose transporter 91.28% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.23% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 83.35% 95.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.18% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.46% 85.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.17% 92.67%

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.
Hunteria zeylanica

Cross-Links

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PubChem 74975905
LOTUS LTS0229604
wikiData Q105267805