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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] 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 643958a9-3bd5-482e-9073-3f69ecf9aeaf
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] 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)/p-1/t18-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
InChI Key DYWMNMJQHRHTGH-FBSZESMXSA-M
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H43O7S-
Molecular Weight 511.70 g/mol
Exact Mass 511.27294988 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.14
H-Bond Acceptor 7
H-Bond Donor 2
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] sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 - 0.7376 73.76%
Blood Brain Barrier + 0.8888 88.88%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5196 51.96%
OATP2B1 inhibitior - 0.5645 56.45%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.9072 90.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7969 79.69%
P-glycoprotein inhibitior - 0.4451 44.51%
P-glycoprotein substrate + 0.5250 52.50%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8349 83.49%
CYP3A4 inhibition - 0.8389 83.89%
CYP2C9 inhibition - 0.7826 78.26%
CYP2C19 inhibition - 0.7324 73.24%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition - 0.7758 77.58%
CYP2C8 inhibition + 0.5931 59.31%
CYP inhibitory promiscuity - 0.7485 74.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6172 61.72%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9569 95.69%
Skin irritation - 0.7296 72.96%
Skin corrosion - 0.8647 86.47%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5274 52.74%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5203 52.03%
skin sensitisation - 0.8203 82.03%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8902 89.02%
Acute Oral Toxicity (c) III 0.5591 55.91%
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 - 0.7495 74.95%
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 99.14% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.22% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 96.27% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.10% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.87% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.71% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.55% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.40% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.65% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.84% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 85.18% 97.79%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.48% 94.97%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.80% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.55% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.13% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.02% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.84% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.37% 89.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.58% 82.69%

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 21770557
NPASS NPC104543