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[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-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 670094c7-d893-4d6a-8e29-1428db9eba5f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-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)
SMILES (Isomeric)
InChI InChI=1S/C27H42O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2/t14-,15+,16+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27-/m1/s1
InChI Key ODZYKOCODGILSX-VYUXCLNLSA-L
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O13S2-2
Molecular Weight 636.70 g/mol
Exact Mass 636.19103367 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 13
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)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-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 + 0.8757 87.57%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3637 36.37%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8099 80.99%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7271 72.71%
BSEP inhibitior + 0.9098 90.98%
P-glycoprotein inhibitior + 0.6681 66.81%
P-glycoprotein substrate - 0.6057 60.57%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8566 85.66%
CYP3A4 inhibition - 0.8747 87.47%
CYP2C9 inhibition - 0.7830 78.30%
CYP2C19 inhibition - 0.7476 74.76%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.7084 70.84%
CYP2C8 inhibition + 0.6466 64.66%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5739 57.39%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.9282 92.82%
Skin irritation - 0.7312 73.12%
Skin corrosion - 0.9005 90.05%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5594 55.94%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5931 59.31%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7809 78.09%
Acute Oral Toxicity (c) III 0.5363 53.63%
Estrogen receptor binding + 0.7455 74.55%
Androgen receptor binding + 0.6947 69.47%
Thyroid receptor binding - 0.5927 59.27%
Glucocorticoid receptor binding + 0.6957 69.57%
Aromatase binding + 0.6416 64.16%
PPAR gamma + 0.6244 62.44%
Honey bee toxicity - 0.7074 70.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9962 99.62%

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 96.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.56% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.86% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.77% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.21% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 89.07% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.60% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 87.45% 98.59%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.24% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.13% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.09% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.59% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.17% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.29% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.27% 92.50%
CHEMBL2581 P07339 Cathepsin D 82.16% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.59% 96.00%

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 21606640
NPASS NPC101718