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[(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 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 5c3de2da-fe51-452f-ae23-66ebe0855455
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical) CC(C)CC(=O)CC(C)(C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)OS(=O)(=O)O)C)O)C)O
SMILES (Isomeric) CC(C)CC(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)C)O
InChI InChI=1S/C27H44O7S/c1-16(2)12-17(28)15-27(5,30)24-7-6-20-19-14-23(29)22-13-18(34-35(31,32)33)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16,18-20,22-24,29-30H,6-8,10-15H2,1-5H3,(H,31,32,33)/t18-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
InChI Key DYWMNMJQHRHTGH-FBSZESMXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O7S
Molecular Weight 512.70 g/mol
Exact Mass 512.28077491 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 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 + 0.9819 98.19%
Caco-2 - 0.7376 73.76%
Blood Brain Barrier + 0.8888 88.88%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5442 54.42%
OATP2B1 inhibitior - 0.5645 56.45%
OATP1B1 inhibitior + 0.8587 85.87%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7969 79.69%
P-glycoprotein inhibitior - 0.4451 44.51%
P-glycoprotein substrate + 0.5333 53.33%
CYP3A4 substrate + 0.7111 71.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8159 81.59%
CYP3A4 inhibition - 0.8561 85.61%
CYP2C9 inhibition - 0.7878 78.78%
CYP2C19 inhibition - 0.7454 74.54%
CYP2D6 inhibition - 0.8727 87.27%
CYP1A2 inhibition - 0.7966 79.66%
CYP2C8 inhibition + 0.5725 57.25%
CYP inhibitory promiscuity - 0.6976 69.76%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6178 61.78%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9569 95.69%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.8302 83.02%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5274 52.74%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5328 53.28%
skin sensitisation - 0.8059 80.59%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8999 89.99%
Acute Oral Toxicity (c) III 0.5665 56.65%
Estrogen receptor binding + 0.7234 72.34%
Androgen receptor binding + 0.7166 71.66%
Thyroid receptor binding - 0.5079 50.79%
Glucocorticoid receptor binding + 0.7602 76.02%
Aromatase binding + 0.5942 59.42%
PPAR gamma + 0.5504 55.04%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.28% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.87% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.74% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.55% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.16% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 93.12% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.68% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 90.18% 91.19%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 89.98% 94.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.09% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 88.65% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.20% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.98% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.86% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.90% 82.69%
CHEMBL5028 O14672 ADAM10 82.55% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.18% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.93% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.69% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.55% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.50% 94.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.35% 96.95%

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.
Capsella bursa-pastoris

Cross-Links

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PubChem 11735114
NPASS NPC278126
LOTUS LTS0071283
wikiData Q104991628