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[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 238d3ef5-9474-4e00-8faa-64242cb07295
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C
InChI InChI=1S/C29H48O12S3/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t19-,20-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1
InChI Key PQFJAEVWVSNFNW-SZZQCBPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O12S3
Molecular Weight 684.90 g/mol
Exact Mass 684.23079048 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 + 0.9606 96.06%
Caco-2 - 0.8295 82.95%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4126 41.26%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9086 90.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8534 85.34%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.5200 52.00%
CYP3A4 substrate + 0.6905 69.05%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7902 79.02%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.7952 79.52%
CYP2C19 inhibition - 0.7384 73.84%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.7820 78.20%
CYP2C8 inhibition + 0.5365 53.65%
CYP inhibitory promiscuity - 0.6076 60.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7335 73.35%
Skin corrosion - 0.8552 85.52%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6740 67.40%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5209 52.09%
skin sensitisation - 0.8118 81.18%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8755 87.55%
Acute Oral Toxicity (c) III 0.6055 60.55%
Estrogen receptor binding + 0.7378 73.78%
Androgen receptor binding + 0.7660 76.60%
Thyroid receptor binding + 0.5280 52.80%
Glucocorticoid receptor binding + 0.7181 71.81%
Aromatase binding + 0.6514 65.14%
PPAR gamma + 0.6447 64.47%
Honey bee toxicity - 0.6564 65.64%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5055 50.55%
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 98.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.26% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.21% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.89% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.93% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.94% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.27% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.95% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.92% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.96% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.28% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.93% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.74% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.14% 96.00%

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 10842758
LOTUS LTS0150663
wikiData Q105213206