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

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 117f9283-091c-45ff-8585-f6141bfe52d3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)[C@H]4[C@]3(CCC(=O)C4)C)C)C(C)C
InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22-,23-,24+,25+,26+,28-,29+/m1/s1
InChI Key HMMVBUVVQLUGQA-CIKSSPQXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.49
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5084 50.84%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6618 66.18%
OATP2B1 inhibitior - 0.5823 58.23%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.9854 98.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7548 75.48%
P-glycoprotein inhibitior + 0.6617 66.17%
P-glycoprotein substrate - 0.5292 52.92%
CYP3A4 substrate + 0.6727 67.27%
CYP2C9 substrate - 0.7813 78.13%
CYP2D6 substrate - 0.7531 75.31%
CYP3A4 inhibition - 0.9118 91.18%
CYP2C9 inhibition - 0.8256 82.56%
CYP2C19 inhibition - 0.8141 81.41%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8995 89.95%
CYP2C8 inhibition - 0.8266 82.66%
CYP inhibitory promiscuity - 0.8335 83.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6573 65.73%
Eye corrosion - 0.9658 96.58%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.6151 61.51%
Skin corrosion - 0.9288 92.88%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5488 54.88%
skin sensitisation + 0.6817 68.17%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9091 90.91%
Acute Oral Toxicity (c) III 0.6992 69.92%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding + 0.7688 76.88%
Thyroid receptor binding + 0.5910 59.10%
Glucocorticoid receptor binding + 0.7441 74.41%
Aromatase binding + 0.5769 57.69%
PPAR gamma - 0.4856 48.56%
Honey bee toxicity - 0.7419 74.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9850 98.50%

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 97.29% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.39% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.67% 96.09%
CHEMBL3837 P07711 Cathepsin L 89.57% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.39% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.78% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.24% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.06% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.75% 96.43%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.07% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.39% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.32% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 84.31% 97.05%
CHEMBL236 P41143 Delta opioid receptor 82.90% 99.35%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.68% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.37% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.30% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.09% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.00% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.94% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.56% 85.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.47% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.32% 92.62%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.06% 94.78%

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.
Gleditsia sinensis

Cross-Links

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PubChem 154497525
LOTUS LTS0060952
wikiData Q105030579