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(5R,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

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 6da9f3a1-acb7-4e24-ac5c-51b2cc408b83
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (5R,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)O)C)O)C)C(C)C
SMILES (Isomeric) CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC(=O)[C@@]4([C@@]3(CCC(C4)O)C)O)C)C(C)C
InChI InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-25,30,32H,7-17H2,1-6H3/t19-,20?,21?,22?,23-,24+,25+,27-,28-,29+/m1/s1
InChI Key PMNNRRLMGLZYLF-ZDGLOXDVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O3
Molecular Weight 446.70 g/mol
Exact Mass 446.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 - 0.5305 53.05%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6271 62.71%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9660 96.60%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7327 73.27%
P-glycoprotein inhibitior - 0.6382 63.82%
P-glycoprotein substrate + 0.6084 60.84%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7791 77.91%
CYP3A4 inhibition - 0.7960 79.60%
CYP2C9 inhibition - 0.7002 70.02%
CYP2C19 inhibition - 0.7766 77.66%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8099 80.99%
CYP2C8 inhibition - 0.6711 67.11%
CYP inhibitory promiscuity - 0.8215 82.15%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6790 67.90%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9402 94.02%
Skin irritation + 0.5587 55.87%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4456 44.56%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5185 51.85%
skin sensitisation - 0.7189 71.89%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8234 82.34%
Acute Oral Toxicity (c) III 0.4216 42.16%
Estrogen receptor binding + 0.7782 77.82%
Androgen receptor binding + 0.8230 82.30%
Thyroid receptor binding + 0.6638 66.38%
Glucocorticoid receptor binding + 0.7596 75.96%
Aromatase binding + 0.6130 61.30%
PPAR gamma - 0.5833 58.33%
Honey bee toxicity - 0.7477 74.77%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9708 97.08%

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
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 96.51% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.56% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.84% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.76% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.11% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.56% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.42% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 87.48% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.27% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.11% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.92% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.85% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 84.67% 98.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.65% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.20% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.63% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.18% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.67% 92.62%
CHEMBL1871 P10275 Androgen Receptor 81.10% 96.43%

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 163000844
LOTUS LTS0030198
wikiData Q105211616