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(3S,4S,5S,10S,13R,14R,17R)-17-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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 dd117f08-4df8-4e69-becc-8a8b502f88d0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3S,4S,5S,10S,13R,14R,17R)-17-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O3/c1-19(9-8-15-26(3,4)32-31)21-12-17-29(7)24-11-10-22-20(2)25(30)14-16-27(22,5)23(24)13-18-28(21,29)6/h8,15,19-22,25,30-31H,9-14,16-18H2,1-7H3/b15-8+/t19-,20+,21-,22+,25+,27+,28-,29+/m1/s1
InChI Key ZZPZKMYPOIZSRW-HRRPNDSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O3
Molecular Weight 444.70 g/mol
Exact Mass 444.36034539 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.56
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S,5S,10S,13R,14R,17R)-17-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.5833 58.33%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6511 65.11%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.7881 78.81%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8766 87.66%
P-glycoprotein inhibitior - 0.4458 44.58%
P-glycoprotein substrate - 0.5626 56.26%
CYP3A4 substrate + 0.6625 66.25%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.7336 73.36%
CYP3A4 inhibition - 0.7087 70.87%
CYP2C9 inhibition - 0.8266 82.66%
CYP2C19 inhibition - 0.7668 76.68%
CYP2D6 inhibition - 0.9315 93.15%
CYP1A2 inhibition - 0.8809 88.09%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.5432 54.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5910 59.10%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9613 96.13%
Skin irritation - 0.5264 52.64%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.6427 64.27%
Human Ether-a-go-go-Related Gene inhibition + 0.6444 64.44%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.6565 65.65%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8147 81.47%
Acute Oral Toxicity (c) III 0.5633 56.33%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.7776 77.76%
Thyroid receptor binding + 0.7578 75.78%
Glucocorticoid receptor binding + 0.8169 81.69%
Aromatase binding + 0.7136 71.36%
PPAR gamma + 0.6047 60.47%
Honey bee toxicity - 0.6860 68.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9929 99.29%

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 98.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL240 Q12809 HERG 96.59% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.21% 97.25%
CHEMBL233 P35372 Mu opioid receptor 92.68% 97.93%
CHEMBL2581 P07339 Cathepsin D 92.65% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 92.05% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.46% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.61% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.80% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.65% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.62% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.75% 92.95%
CHEMBL221 P23219 Cyclooxygenase-1 85.73% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.53% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.35% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.22% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.10% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.89% 95.38%
CHEMBL2996 Q05655 Protein kinase C delta 82.58% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.20% 91.03%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.94% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.36% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.01% 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.
Xanthosoma robustum

Cross-Links

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PubChem 11744193
LOTUS LTS0234115
wikiData Q105386981