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Lissoclibadin 1

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 43991176-9a30-40f8-839c-d575a910e5ca
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenethylamines
IUPAC Name 2-[14,19-bis[2-(dimethylamino)ethyl]-6,7,11,12,21,22-hexamethoxy-5,13,20-tris(methylsulfanyl)-2,9,16,17-tetrathiatetracyclo[16.4.0.03,8.010,15]docosa-1(22),3,5,7,10,12,14,18,20-nonaen-4-yl]-N,N-dimethylethanamine
SMILES (Canonical) CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3SSC4=C(C(=C(C(=C4S2)OC)OC)SC)CCN(C)C)CCN(C)C)SC)OC)OC
SMILES (Isomeric) CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3SSC4=C(C(=C(C(=C4S2)OC)OC)SC)CCN(C)C)CCN(C)C)SC)OC)OC
InChI InChI=1S/C39H57N3O6S7/c1-40(2)19-16-22-31(49-13)25(43-7)28(46-10)37-34(22)52-38-29(47-11)26(44-8)32(50-14)23(17-20-41(3)4)35(38)54-55-36-24(18-21-42(5)6)33(51-15)27(45-9)30(48-12)39(36)53-37/h16-21H2,1-15H3
InChI Key SYYGQWWWVKVZAF-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C39H57N3O6S7
Molecular Weight 888.40 g/mol
Exact Mass 887.2292348 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 10.60
Atomic LogP (AlogP) 10.17
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 18

Synonyms

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CHEBI:66579
CHEMBL436519
Q27135194
2,2',2''-[1,2,9,10,14,15-hexamethoxy-3,8,13-tris(methylsulfanyl)tribenzo[c,f,i][1,2,5,8]tetrathiecine-4,7,12-triyl]tris(N,N-dimethylethanamine)
2-[14,19-bis[2-(dimethylamino)ethyl]-6,7,11,12,21,22-hexamethoxy-5,13,20-tris(methylsulfanyl)-2,9,16,17-tetrathiatetracyclo[16.4.0.03,8.010,15]docosa-1(22),3,5,7,10,12,14,18,20-nonaen-4-yl]-N,N-dimethylethanamine

2D Structure

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2D Structure of Lissoclibadin 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.7146 71.46%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4828 48.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8804 88.04%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.8786 87.86%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate - 0.7649 76.49%
CYP3A4 substrate + 0.6053 60.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6611 66.11%
CYP3A4 inhibition + 0.5892 58.92%
CYP2C9 inhibition - 0.7222 72.22%
CYP2C19 inhibition - 0.6854 68.54%
CYP2D6 inhibition - 0.6770 67.70%
CYP1A2 inhibition - 0.6249 62.49%
CYP2C8 inhibition - 0.7931 79.31%
CYP inhibitory promiscuity - 0.6169 61.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6338 63.38%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.8867 88.67%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6530 65.30%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8353 83.53%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8302 83.02%
Acute Oral Toxicity (c) III 0.6245 62.45%
Estrogen receptor binding + 0.7340 73.40%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding + 0.5525 55.25%
Glucocorticoid receptor binding + 0.7266 72.66%
Aromatase binding + 0.6991 69.91%
PPAR gamma + 0.5696 56.96%
Honey bee toxicity - 0.6444 64.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9593 95.93%

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 95.35% 96.09%
CHEMBL2487 P05067 Beta amyloid A4 protein 90.87% 96.74%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.59% 92.68%
CHEMBL2581 P07339 Cathepsin D 87.93% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 87.38% 83.82%
CHEMBL240 Q12809 HERG 84.53% 89.76%
CHEMBL1914 P06276 Butyrylcholinesterase 83.31% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.45% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.57% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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 11480314
LOTUS LTS0117443
wikiData Q27135194