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Dibutyl trisulfide

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 909ee261-49b5-43fb-8906-2a8aa4eba927
Taxonomy Organosulfur compounds > Organic trisulfides
IUPAC Name 1-(butyltrisulfanyl)butane
SMILES (Canonical) CCCCSSSCCCC
SMILES (Isomeric) CCCCSSSCCCC
InChI InChI=1S/C8H18S3/c1-3-5-7-9-11-10-8-6-4-2/h3-8H2,1-2H3
InChI Key MFNTTYYYVNGQPW-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C8H18S3
Molecular Weight 210.40 g/mol
Exact Mass 210.05706409 g/mol
Topological Polar Surface Area (TPSA) 75.90 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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5943-31-7
1-butylsulfanyldisulfanyl-butane
1,3-dibutyltrisulfane
DIBUTYLTRISULFANE
SCHEMBL17159695
DTXSID60499890

2D Structure

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2D Structure of Dibutyl trisulfide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 + 0.9006 90.06%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.5308 53.08%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.9397 93.97%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8365 83.65%
P-glycoprotein inhibitior - 0.9560 95.60%
P-glycoprotein substrate - 0.8998 89.98%
CYP3A4 substrate - 0.7108 71.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7426 74.26%
CYP3A4 inhibition - 0.9692 96.92%
CYP2C9 inhibition - 0.7998 79.98%
CYP2C19 inhibition - 0.8040 80.40%
CYP2D6 inhibition - 0.8888 88.88%
CYP1A2 inhibition - 0.7456 74.56%
CYP2C8 inhibition - 0.9538 95.38%
CYP inhibitory promiscuity - 0.7970 79.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6197 61.97%
Eye corrosion + 0.9407 94.07%
Eye irritation + 0.9880 98.80%
Skin irritation - 0.5139 51.39%
Skin corrosion - 0.8533 85.33%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7815 78.15%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation + 0.5477 54.77%
Respiratory toxicity - 0.9000 90.00%
Reproductive toxicity - 0.6988 69.88%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.7235 72.35%
Acute Oral Toxicity (c) III 0.6951 69.51%
Estrogen receptor binding - 0.7778 77.78%
Androgen receptor binding - 0.7704 77.04%
Thyroid receptor binding - 0.5075 50.75%
Glucocorticoid receptor binding - 0.8322 83.22%
Aromatase binding - 0.8513 85.13%
PPAR gamma - 0.7238 72.38%
Honey bee toxicity - 0.9510 95.10%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9700 97.00%

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
CHEMBL2581 P07339 Cathepsin D 90.65% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.70% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.93% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 83.79% 87.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.47% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.58% 91.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.58% 92.86%

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.
Ferula assa-foetida

Cross-Links

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PubChem 12481804
LOTUS LTS0259319
wikiData Q82351105