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(2S,3S,5R,9R,10R,13R,14S,17S)-17-[(2S,3R,5S,6S)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-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 15db2a0f-1800-4600-9dee-2adef35af332
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2S,3S,5R,9R,10R,13R,14S,17S)-17-[(2S,3R,5S,6S)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,16-18,20,22-25,30,32-36H,6-11,13-15H2,1-5H3/t16-,17+,18+,20+,22+,23+,24+,25-,26-,27-,28+,29-/m1/s1
InChI Key GTRXMTZSWNWUAX-GLRBWHBYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O7
Molecular Weight 508.70 g/mol
Exact Mass 508.34000387 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,5R,9R,10R,13R,14S,17S)-17-[(2S,3R,5S,6S)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-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 + 0.9943 99.43%
Caco-2 - 0.5884 58.84%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.8905 89.05%
OATP1B3 inhibitior + 0.9616 96.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5702 57.02%
BSEP inhibitior + 0.6905 69.05%
P-glycoprotein inhibitior - 0.6017 60.17%
P-glycoprotein substrate + 0.6223 62.23%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.6620 66.20%
CYP2C9 inhibition - 0.8808 88.08%
CYP2C19 inhibition - 0.8984 89.84%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition - 0.9257 92.57%
CYP2C8 inhibition - 0.5974 59.74%
CYP inhibitory promiscuity - 0.8690 86.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6880 68.80%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9406 94.06%
Skin irritation + 0.6473 64.73%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4190 41.90%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6297 62.97%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9223 92.23%
Acute Oral Toxicity (c) III 0.6218 62.18%
Estrogen receptor binding + 0.7568 75.68%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding + 0.5710 57.10%
Glucocorticoid receptor binding + 0.7323 73.23%
Aromatase binding + 0.6234 62.34%
PPAR gamma - 0.4887 48.87%
Honey bee toxicity - 0.8221 82.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9863 98.63%

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 99.66% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.75% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.45% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.59% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.58% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.91% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.05% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 88.22% 94.45%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.72% 94.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.76% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.60% 97.14%
CHEMBL1977 P11473 Vitamin D receptor 85.21% 99.43%
CHEMBL1871 P10275 Androgen Receptor 83.27% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.13% 96.61%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.63% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.18% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.09% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.81% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.44% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.37% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.51% 95.89%

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.
Cyathula capitata

Cross-Links

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PubChem 163019839
LOTUS LTS0118252
wikiData Q105019384