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[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptyl] 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 7e39e581-1289-471a-9f85-2207478f67df
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H65N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-32,36-39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
InChI Key BBVHNXGALDVEEE-ASQRLLPJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H65N3O6S
Molecular Weight 644.00 g/mol
Exact Mass 643.45940798 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptyl] 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 + 0.9016 90.16%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.6220 62.20%
OATP2B1 inhibitior - 0.5465 54.65%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5248 52.48%
P-glycoprotein inhibitior + 0.6647 66.47%
P-glycoprotein substrate + 0.8394 83.94%
CYP3A4 substrate + 0.7488 74.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3524 35.24%
CYP3A4 inhibition - 0.8963 89.63%
CYP2C9 inhibition - 0.7970 79.70%
CYP2C19 inhibition - 0.7454 74.54%
CYP2D6 inhibition - 0.8574 85.74%
CYP1A2 inhibition - 0.7345 73.45%
CYP2C8 inhibition + 0.4535 45.35%
CYP inhibitory promiscuity - 0.8644 86.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9725 97.25%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.7601 76.01%
Skin corrosion - 0.8868 88.68%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4273 42.73%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5475 54.75%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8387 83.87%
Acute Oral Toxicity (c) III 0.6195 61.95%
Estrogen receptor binding + 0.6827 68.27%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding - 0.5593 55.93%
Glucocorticoid receptor binding + 0.6347 63.47%
Aromatase binding + 0.6907 69.07%
PPAR gamma + 0.5882 58.82%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9229 92.29%

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 99.31% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 98.83% 95.58%
CHEMBL3837 P07711 Cathepsin L 98.66% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.77% 85.31%
CHEMBL226 P30542 Adenosine A1 receptor 96.03% 95.93%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.89% 97.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.80% 98.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.37% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 94.17% 90.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 93.98% 91.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.45% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.17% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.97% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.42% 82.69%
CHEMBL2581 P07339 Cathepsin D 92.10% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.94% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 91.81% 93.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.72% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.56% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.55% 96.38%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.55% 90.24%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 90.51% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.00% 97.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.86% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.64% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.12% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.94% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.90% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.72% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.95% 91.03%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 87.09% 96.03%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 86.55% 96.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.30% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 86.18% 100.00%
CHEMBL1871 P10275 Androgen Receptor 85.99% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.52% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.06% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.68% 95.89%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 83.30% 81.88%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.08% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.02% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.08% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.84% 93.03%
CHEMBL5646 Q6L5J4 FML2_HUMAN 81.32% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.48% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10841882
LOTUS LTS0248448
wikiData Q104923084