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[4-hydroxy-17-[5-(2-hydroxy-5-oxo-2H-furan-4-yl)hexan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-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 fc4cc270-60bc-4cf1-b06a-06050cd26f5d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
IUPAC Name [4-hydroxy-17-[5-(2-hydroxy-5-oxo-2H-furan-4-yl)hexan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical) CC(CCC(C)C1=CC(OC1=O)O)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C
SMILES (Isomeric) CC(CCC(C)C1=CC(OC1=O)O)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5O)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C
InChI InChI=1S/C30H46O16S3/c1-15(17-12-23(31)43-27(17)33)6-7-16(2)18-8-10-30(5)20-13-21(44-47(34,35)36)24-25(32)26(46-49(40,41)42)22(45-48(37,38)39)14-28(24,3)19(20)9-11-29(18,30)4/h9,12,15-16,18,20-26,31-32H,6-8,10-11,13-14H2,1-5H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChI Key DSGAPWPCWDLLPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O16S3
Molecular Weight 758.90 g/mol
Exact Mass 758.19479890 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-hydroxy-17-[5-(2-hydroxy-5-oxo-2H-furan-4-yl)hexan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-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 + 0.9512 95.12%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3656 36.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.9123 91.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8021 80.21%
BSEP inhibitior + 0.9035 90.35%
P-glycoprotein inhibitior + 0.7461 74.61%
P-glycoprotein substrate + 0.5719 57.19%
CYP3A4 substrate + 0.7093 70.93%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.7840 78.40%
CYP2C9 inhibition - 0.7815 78.15%
CYP2C19 inhibition - 0.7457 74.57%
CYP2D6 inhibition - 0.8694 86.94%
CYP1A2 inhibition - 0.7198 71.98%
CYP2C8 inhibition + 0.5099 50.99%
CYP inhibitory promiscuity - 0.7409 74.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5397 53.97%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7219 72.19%
Skin corrosion - 0.8881 88.81%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6487 64.87%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.6041 60.41%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7110 71.10%
Acute Oral Toxicity (c) III 0.5637 56.37%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding + 0.5141 51.41%
Glucocorticoid receptor binding + 0.7520 75.20%
Aromatase binding + 0.6234 62.34%
PPAR gamma + 0.7002 70.02%
Honey bee toxicity - 0.5583 55.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.67% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.66% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.97% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.28% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.70% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.51% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.78% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.45% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.30% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.91% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.68% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.66% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.66% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.34% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 84.93% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.22% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.08% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.06% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.39% 98.05%

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 74052659
LOTUS LTS0189646
wikiData Q104987822