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[(2R)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[4-(diaminomethylideneamino)butyl]-5-oxo-2H-pyrrol-4-yl]pentyl] hydrogen sulfate

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 c4548560-67ba-4a52-b3fb-8315002a00de
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
IUPAC Name [(2R)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[4-(diaminomethylideneamino)butyl]-5-oxo-2H-pyrrol-4-yl]pentyl] hydrogen sulfate
SMILES (Canonical) CC1CCC2C(=CCCC2(C)C)C1(C)CCC(CCCC3=CCN(C3=O)CCCCN=C(N)N)COS(=O)(=O)O
SMILES (Isomeric) C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC3=CCN(C3=O)CCCCN=C(N)N)COS(=O)(=O)O
InChI InChI=1S/C30H52N4O5S/c1-22-12-13-25-26(11-8-16-29(25,2)3)30(22,4)17-14-23(21-39-40(36,37)38)9-7-10-24-15-20-34(27(24)35)19-6-5-18-33-28(31)32/h11,15,22-23,25H,5-10,12-14,16-21H2,1-4H3,(H4,31,32,33)(H,36,37,38)/t22-,23+,25-,30-/m0/s1
InChI Key QFJUUZMSENDBFD-TXUMSWNFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N4O5S
Molecular Weight 580.80 g/mol
Exact Mass 580.36584195 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-2-[2-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-5-[1-[4-(diaminomethylideneamino)butyl]-5-oxo-2H-pyrrol-4-yl]pentyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8915 89.15%
Caco-2 - 0.7868 78.68%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.3726 37.26%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8544 85.44%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9338 93.38%
P-glycoprotein inhibitior + 0.7231 72.31%
P-glycoprotein substrate + 0.7393 73.93%
CYP3A4 substrate + 0.7106 71.06%
CYP2C9 substrate - 0.5916 59.16%
CYP2D6 substrate - 0.8817 88.17%
CYP3A4 inhibition - 0.8778 87.78%
CYP2C9 inhibition - 0.7041 70.41%
CYP2C19 inhibition - 0.6956 69.56%
CYP2D6 inhibition - 0.8573 85.73%
CYP1A2 inhibition - 0.7043 70.43%
CYP2C8 inhibition + 0.5376 53.76%
CYP inhibitory promiscuity - 0.9157 91.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5641 56.41%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4858 48.58%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5108 51.08%
skin sensitisation - 0.8215 82.15%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6896 68.96%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.7612 76.12%
Androgen receptor binding + 0.5754 57.54%
Thyroid receptor binding + 0.5569 55.69%
Glucocorticoid receptor binding + 0.6713 67.13%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.5265 52.65%
Honey bee toxicity - 0.7719 77.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9943 99.43%

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 99.57% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.52% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.82% 95.56%
CHEMBL204 P00734 Thrombin 94.59% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.48% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.20% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.93% 96.61%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.12% 93.40%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.04% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.74% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.29% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.69% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.61% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.99% 95.69%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.99% 99.17%
CHEMBL3820 P35557 Hexokinase type IV 84.96% 91.96%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.20% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.10% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.60% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.42% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.81% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.20% 92.88%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.05% 96.03%

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.
Alstonia macrophylla

Cross-Links

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PubChem 162882187
LOTUS LTS0123218
wikiData Q105133513