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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

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 67f5ea23-f652-446b-9939-4ba4b879c04c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O7/c1-7-35(40,20(2)3)17-12-21(4)25-10-11-26-24-9-8-22-18-23(13-15-33(22,5)27(24)14-16-34(25,26)6)41-32-31(39)30(38)29(37)28(19-36)42-32/h7-8,20-21,23-32,36-40H,1,9-19H2,2-6H3/t21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35-/m1/s1
InChI Key MRNRLEVLPFVWRY-IZVVMWEZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O7
Molecular Weight 590.80 g/mol
Exact Mass 590.41825418 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8431 84.31%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8797 87.97%
OATP1B3 inhibitior + 0.7981 79.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior - 0.6101 61.01%
P-glycoprotein inhibitior + 0.6638 66.38%
P-glycoprotein substrate + 0.5318 53.18%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.8254 82.54%
CYP2C9 inhibition - 0.7857 78.57%
CYP2C19 inhibition - 0.8605 86.05%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition + 0.6394 63.94%
CYP inhibitory promiscuity - 0.8957 89.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7052 70.52%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9333 93.33%
Skin irritation - 0.5229 52.29%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7620 76.20%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7504 75.04%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8203 82.03%
Acute Oral Toxicity (c) III 0.5804 58.04%
Estrogen receptor binding + 0.7178 71.78%
Androgen receptor binding + 0.7421 74.21%
Thyroid receptor binding - 0.5702 57.02%
Glucocorticoid receptor binding + 0.6446 64.46%
Aromatase binding + 0.6309 63.09%
PPAR gamma + 0.5553 55.53%
Honey bee toxicity - 0.6664 66.64%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9744 97.44%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.24% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.77% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.16% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 93.22% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.40% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.15% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.78% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.77% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL1977 P11473 Vitamin D receptor 83.86% 99.43%
CHEMBL1937 Q92769 Histone deacetylase 2 83.80% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 83.58% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.76% 89.05%
CHEMBL4581 P52732 Kinesin-like protein 1 82.41% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 82.19% 97.79%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.62% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.30% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.18% 95.56%

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.
Panax ginseng

Cross-Links

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PubChem 163016552
LOTUS LTS0223908
wikiData Q105170758