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[10,13-dimethyl-17-(6-methyl-5-propan-2-ylheptan-2-yl)-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 57ae877f-33f6-4155-bbf8-8387bdf96d77
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [10,13-dimethyl-17-(6-methyl-5-propan-2-ylheptan-2-yl)-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H54O12S3/c1-17(2)20(18(3)4)9-8-19(5)22-10-11-23-21-14-26(40-43(31,32)33)25-15-27(41-44(34,35)36)28(42-45(37,38)39)16-30(25,7)24(21)12-13-29(22,23)6/h17-28H,8-16H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChI Key WTOCHLCBFJKBRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54O12S3
Molecular Weight 702.90 g/mol
Exact Mass 702.27774067 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-dimethyl-17-(6-methyl-5-propan-2-ylheptan-2-yl)-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 + 0.9393 93.93%
Caco-2 - 0.8451 84.51%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.4495 44.95%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8954 89.54%
OATP1B3 inhibitior + 0.9019 90.19%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6480 64.80%
P-glycoprotein inhibitior + 0.7297 72.97%
P-glycoprotein substrate - 0.5764 57.64%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.7757 77.57%
CYP3A4 inhibition - 0.9445 94.45%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.7902 79.02%
CYP2D6 inhibition - 0.9071 90.71%
CYP1A2 inhibition - 0.8295 82.95%
CYP2C8 inhibition - 0.7441 74.41%
CYP inhibitory promiscuity - 0.7870 78.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5761 57.61%
Carcinogenicity (trinary) Non-required 0.6496 64.96%
Eye corrosion - 0.9398 93.98%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7333 73.33%
Skin corrosion - 0.7319 73.19%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4281 42.81%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6535 65.35%
skin sensitisation - 0.7979 79.79%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7900 79.00%
Acute Oral Toxicity (c) III 0.6364 63.64%
Estrogen receptor binding + 0.7121 71.21%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding - 0.5279 52.79%
Glucocorticoid receptor binding + 0.6920 69.20%
Aromatase binding + 0.6101 61.01%
PPAR gamma + 0.6500 65.00%
Honey bee toxicity - 0.6519 65.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9946 99.46%

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 96.99% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.94% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.61% 85.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.22% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.70% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 91.52% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.22% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.05% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.67% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.41% 95.69%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 89.14% 99.17%
CHEMBL1871 P10275 Androgen Receptor 88.32% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.55% 82.69%
CHEMBL4444 P04070 Vitamin K-dependent protein C 84.36% 93.89%
CHEMBL2581 P07339 Cathepsin D 82.86% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.14% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.14% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.04% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.87% 93.04%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.85% 94.66%
CHEMBL3921 Q9Y251 Heparanase 80.63% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.62% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.56% 93.03%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.24% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.23% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.08% 91.19%

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 162911305
LOTUS LTS0054333
wikiData Q105312669