PlantaeDB Logo
Login Sign-up

(2-Methylpropyl)hexathiepane

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

Top
Internal ID 55302c5c-f405-4a1f-b15c-0af244d39d29
Taxonomy Organoheterocyclic compounds
IUPAC Name 7-(2-methylpropyl)hexathiepane
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C5H10S6/c1-4(2)3-5-6-8-10-11-9-7-5/h4-5H,3H2,1-2H3
InChI Key XNZYBTRLELJXSN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C5H10S6
Molecular Weight 262.50 g/mol
Exact Mass 261.91067736 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
SCHEMBL16431669

2D Structure

Top
2D Structure of (2-Methylpropyl)hexathiepane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9783 97.83%
Caco-2 - 0.6384 63.84%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.4312 43.12%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.9355 93.55%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9491 94.91%
P-glycoprotein inhibitior - 0.9677 96.77%
P-glycoprotein substrate - 0.9046 90.46%
CYP3A4 substrate - 0.7046 70.46%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.7727 77.27%
CYP3A4 inhibition - 0.9232 92.32%
CYP2C9 inhibition - 0.7003 70.03%
CYP2C19 inhibition - 0.7163 71.63%
CYP2D6 inhibition - 0.8273 82.73%
CYP1A2 inhibition - 0.6708 67.08%
CYP2C8 inhibition - 0.9895 98.95%
CYP inhibitory promiscuity - 0.7150 71.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.5534 55.34%
Eye corrosion + 0.5102 51.02%
Eye irritation + 0.8778 87.78%
Skin irritation - 0.5221 52.21%
Skin corrosion - 0.8166 81.66%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7851 78.51%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6641 66.41%
skin sensitisation + 0.5050 50.50%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6361 63.61%
Acute Oral Toxicity (c) III 0.4326 43.26%
Estrogen receptor binding - 0.8788 87.88%
Androgen receptor binding - 0.8992 89.92%
Thyroid receptor binding - 0.6318 63.18%
Glucocorticoid receptor binding - 0.9198 91.98%
Aromatase binding - 0.7903 79.03%
PPAR gamma - 0.8518 85.18%
Honey bee toxicity - 0.8271 82.71%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9223 92.23%

Targets

Top

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 91.81% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.25% 97.25%
CHEMBL2581 P07339 Cathepsin D 87.87% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.47% 98.05%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.95% 97.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.51% 97.29%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 21773725
LOTUS LTS0171975
wikiData Q103816956