PlantaeDB Logo
Login Sign-up

S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

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 d6d9f864-c76b-42e1-b12e-04de8a04005b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3/t17-,20-,21+,22-,23+,24+,25-,26-,29+,30+,31+,32-/m0/s1
InChI Key IEAFGRSTVJUPIC-CKDXGTJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H46O7S
Molecular Weight 574.80 g/mol
Exact Mass 574.29642498 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.7954 79.54%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7122 71.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8130 81.30%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8266 82.66%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate + 0.6397 63.97%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8906 89.06%
CYP3A4 inhibition - 0.6883 68.83%
CYP2C9 inhibition - 0.8269 82.69%
CYP2C19 inhibition - 0.7919 79.19%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.7470 74.70%
CYP2C8 inhibition + 0.6627 66.27%
CYP inhibitory promiscuity - 0.9314 93.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4457 44.57%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9405 94.05%
Skin irritation - 0.5787 57.87%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6465 64.65%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5783 57.83%
skin sensitisation - 0.8149 81.49%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6338 63.38%
Acute Oral Toxicity (c) III 0.3927 39.27%
Estrogen receptor binding + 0.7366 73.66%
Androgen receptor binding + 0.8005 80.05%
Thyroid receptor binding + 0.5811 58.11%
Glucocorticoid receptor binding + 0.7647 76.47%
Aromatase binding + 0.7637 76.37%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.6905 69.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.23% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.89% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.91% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.81% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.32% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.82% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.70% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.17% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.98% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.86% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.09% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.91% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.50% 99.23%

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 162967297
LOTUS LTS0150366
wikiData Q105111656