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(3S,10R,13R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 b2ca1037-389e-44db-88dc-9a8b2ccfbf3c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,10R,13R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(C)C(=CCOO)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
SMILES (Isomeric) C[C@H](CC/C(=C\COO)/C(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI InChI=1S/C29H48O3/c1-19(2)21(14-17-32-31)7-6-20(3)25-10-11-26-24-9-8-22-18-23(30)12-15-28(22,4)27(24)13-16-29(25,26)5/h8,14,19-20,23-27,30-31H,6-7,9-13,15-18H2,1-5H3/b21-14+/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
InChI Key QQFQTVKOYPPUOZ-FLTUQRAGSA-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 7.60
Atomic LogP (AlogP) 7.41
H-Bond Acceptor 3
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 (3S,10R,13R)-17-[(E,2R)-7-hydroperoxy-5-propan-2-ylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 + 0.9966 99.66%
Caco-2 - 0.5797 57.97%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7238 72.38%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8910 89.10%
OATP1B3 inhibitior + 0.9621 96.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6583 65.83%
BSEP inhibitior + 0.7893 78.93%
P-glycoprotein inhibitior - 0.4341 43.41%
P-glycoprotein substrate + 0.7326 73.26%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7079 70.79%
CYP3A4 inhibition - 0.8020 80.20%
CYP2C9 inhibition - 0.8342 83.42%
CYP2C19 inhibition - 0.8767 87.67%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.9028 90.28%
CYP2C8 inhibition + 0.5916 59.16%
CYP inhibitory promiscuity - 0.6192 61.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5868 58.68%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9506 95.06%
Skin irritation - 0.6641 66.41%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4161 41.61%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5429 54.29%
skin sensitisation - 0.6982 69.82%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8491 84.91%
Acute Oral Toxicity (c) III 0.5278 52.78%
Estrogen receptor binding + 0.8267 82.67%
Androgen receptor binding + 0.7642 76.42%
Thyroid receptor binding + 0.6640 66.40%
Glucocorticoid receptor binding + 0.8678 86.78%
Aromatase binding + 0.6000 60.00%
PPAR gamma + 0.6087 60.87%
Honey bee toxicity - 0.6558 65.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9901 99.01%

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 98.25% 96.09%
CHEMBL240 Q12809 HERG 97.74% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.93% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.92% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.49% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.34% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.81% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 85.30% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.02% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.73% 95.56%
CHEMBL1871 P10275 Androgen Receptor 83.69% 96.43%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.95% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.24% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.00% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.00% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.47% 98.05%

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 10433609
LOTUS LTS0005670
wikiData Q105225804