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[(2R,3S,4S,9R,10R,13R,14R,17R)-2-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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 d7750842-5841-4394-85b2-f4607ebd2380
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(2R,3S,4S,9R,10R,13R,14R,17R)-2-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O8S/c1-15(2)16(3)25-26(37-25)17(4)20-10-11-21-19-8-9-23-27(38-39(33,34)35)28(36-18(5)31)24(32)14-30(23,7)22(19)12-13-29(20,21)6/h8,15-17,20-28,32H,9-14H2,1-7H3,(H,33,34,35)/t16-,17+,20-,21+,22+,23?,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChI Key ZVRSJNJKJWGFGL-LEHKURDRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O8S
Molecular Weight 568.80 g/mol
Exact Mass 568.30698966 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.96
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 [(2R,3S,4S,9R,10R,13R,14R,17R)-2-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-4-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9632 96.32%
Caco-2 - 0.7907 79.07%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4176 41.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8546 85.46%
OATP1B3 inhibitior + 0.9231 92.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7248 72.48%
P-glycoprotein inhibitior + 0.6815 68.15%
P-glycoprotein substrate - 0.5669 56.69%
CYP3A4 substrate + 0.6842 68.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8497 84.97%
CYP3A4 inhibition - 0.8490 84.90%
CYP2C9 inhibition - 0.7510 75.10%
CYP2C19 inhibition - 0.7249 72.49%
CYP2D6 inhibition - 0.8675 86.75%
CYP1A2 inhibition - 0.7223 72.23%
CYP2C8 inhibition - 0.6787 67.87%
CYP inhibitory promiscuity - 0.8756 87.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5000 50.00%
Carcinogenicity (trinary) Non-required 0.5609 56.09%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7292 72.92%
Skin corrosion - 0.8823 88.23%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4948 49.48%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5033 50.33%
skin sensitisation - 0.8105 81.05%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5678 56.78%
Acute Oral Toxicity (c) III 0.5539 55.39%
Estrogen receptor binding + 0.7083 70.83%
Androgen receptor binding + 0.5855 58.55%
Thyroid receptor binding - 0.5587 55.87%
Glucocorticoid receptor binding + 0.6424 64.24%
Aromatase binding + 0.5680 56.80%
PPAR gamma + 0.5769 57.69%
Honey bee toxicity - 0.7068 70.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5843 58.43%
Fish aquatic toxicity + 0.9971 99.71%

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 98.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.74% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.51% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.62% 82.69%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.02% 85.30%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.64% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.78% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.62% 96.38%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.59% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 88.25% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 88.22% 91.19%
CHEMBL2581 P07339 Cathepsin D 87.86% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.71% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.46% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.96% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.25% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.08% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.98% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.92% 93.89%
CHEMBL5028 O14672 ADAM10 82.88% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 80.75% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.54% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.23% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.11% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 10674934
LOTUS LTS0110505
wikiData Q105384541