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Gerrardine

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 452571b2-dab2-4d60-a594-19deb375b4f4
Taxonomy Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
IUPAC Name (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methylpyrrolidin-2-yl]dithiolan-4-ol
SMILES (Canonical) CN1C(CCC1C2C(CSS2)O)C3C(CSS3)O
SMILES (Isomeric) CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O
InChI InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1
InChI Key BEZBZIDWLUURMB-VCACHIOZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H19NO2S4
Molecular Weight 325.50 g/mol
Exact Mass 325.02986354 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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(3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methylpyrrolidin-2-yl]dithiolan-4-ol
14022-19-6
(3S,4S)-3-((2R,5R)-5-((3S,4S)-4-hydroxydithiolan-3-yl)-1-methyl-pyrrolidin-2-yl)dithiolan-4-ol
(3S,4S)-3-((2R,5R)-5-((3S,4S)-4-hydroxydithiolan-3-yl)-1-methylpyrrolidin-2-yl)dithiolan-4-ol
(3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-2-yl]dithiolan-4-ol
RefChem:906758
1,2-Dithiolan-4-ol, 3,3'-((2R,5R)-1-methyl-2,5-pyrrolidinediyl)bis-, (3S,3'S,4S,4'S)-
Bis-1,2-dithioalanylpyrrolidine
CHEMBL521150
C10147
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Gerrardine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9542 95.42%
Caco-2 - 0.5849 58.49%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5255 52.55%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.9663 96.63%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9570 95.70%
P-glycoprotein inhibitior - 0.8748 87.48%
P-glycoprotein substrate - 0.8609 86.09%
CYP3A4 substrate - 0.5743 57.43%
CYP2C9 substrate - 0.6141 61.41%
CYP2D6 substrate + 0.5362 53.62%
CYP3A4 inhibition - 0.9179 91.79%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.7057 70.57%
CYP2D6 inhibition - 0.8465 84.65%
CYP1A2 inhibition - 0.7157 71.57%
CYP2C8 inhibition - 0.9913 99.13%
CYP inhibitory promiscuity - 0.9084 90.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8412 84.12%
Carcinogenicity (trinary) Non-required 0.5127 51.27%
Eye corrosion - 0.9556 95.56%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7214 72.14%
Skin corrosion - 0.8394 83.94%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4755 47.55%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6076 60.76%
Acute Oral Toxicity (c) III 0.5349 53.49%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5641 56.41%
Thyroid receptor binding + 0.6382 63.82%
Glucocorticoid receptor binding - 0.7886 78.86%
Aromatase binding - 0.6358 63.58%
PPAR gamma - 0.6349 63.49%
Honey bee toxicity - 0.9237 92.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.8308 83.08%

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 96.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.18% 97.25%
CHEMBL4072 P07858 Cathepsin B 89.95% 93.67%
CHEMBL2581 P07339 Cathepsin D 89.41% 98.95%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.42% 98.46%
CHEMBL238 Q01959 Dopamine transporter 83.12% 95.88%
CHEMBL4040 P28482 MAP kinase ERK2 83.04% 83.82%
CHEMBL274 P51681 C-C chemokine receptor type 5 81.76% 98.77%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.29% 93.10%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.92% 97.47%

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.
Cassipourea guianensis

Cross-Links

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PubChem 442637
LOTUS LTS0273465
wikiData Q27106724