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(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[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 741e20ff-f93f-4ee5-b47f-bd92d88186f5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50O7/c1-7-18(17(2)16-31)12-25(35)29(6,36)23-9-11-30(37)20-13-24(34)28(5)15-22(33)21(32)14-27(28,4)19(20)8-10-26(23,30)3/h13,17-19,21-23,25,31-33,35-37H,7-12,14-16H2,1-6H3/t17?,18?,19?,21-,22+,23-,25?,26+,27+,28-,29+,30?/m0/s1
InChI Key PEHNFCJEPBMDAR-HMNXJBICSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O7
Molecular Weight 522.70 g/mol
Exact Mass 522.35565393 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.74
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,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[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 - 0.5855 58.55%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9616 96.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5702 57.02%
BSEP inhibitior + 0.7079 70.79%
P-glycoprotein inhibitior - 0.5494 54.94%
P-glycoprotein substrate + 0.5603 56.03%
CYP3A4 substrate + 0.6750 67.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
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 - 0.6473 64.73%
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 - 0.9398 93.98%
Skin irritation + 0.6473 64.73%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6690 66.90%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9298 92.98%
Acute Oral Toxicity (c) III 0.6218 62.18%
Estrogen receptor binding + 0.7381 73.81%
Androgen receptor binding + 0.7685 76.85%
Thyroid receptor binding + 0.5576 55.76%
Glucocorticoid receptor binding + 0.7366 73.66%
Aromatase binding + 0.6409 64.09%
PPAR gamma - 0.5378 53.78%
Honey bee toxicity - 0.8483 84.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
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 99.32% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.53% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.17% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.49% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.84% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 87.49% 99.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.06% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.60% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.56% 94.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.60% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.34% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.76% 96.47%
CHEMBL220 P22303 Acetylcholinesterase 84.26% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.71% 89.00%
CHEMBL1871 P10275 Androgen Receptor 83.70% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.46% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.24% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.64% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.05% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.00% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.92% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.41% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 80.19% 94.75%

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 5317804
LOTUS LTS0195179
wikiData Q105207117