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2-[[17-(5-Ethyl-6-methylheptan-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)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 83c75308-32a2-42e6-af22-de5a82b86f59
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-6-methylheptan-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C(C)C
InChI InChI=1S/C35H62O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h19-32,36-41H,7-18H2,1-6H3
InChI Key KGOXHMOIWNXGRZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O8
Molecular Weight 610.90 g/mol
Exact Mass 610.44446893 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5-Ethyl-6-methylheptan-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)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 + 0.7863 78.63%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6049 60.49%
OATP2B1 inhibitior - 0.5858 58.58%
OATP1B1 inhibitior + 0.8547 85.47%
OATP1B3 inhibitior + 0.8985 89.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.8809 88.09%
P-glycoprotein inhibitior + 0.6383 63.83%
P-glycoprotein substrate - 0.5277 52.77%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.7695 76.95%
CYP2C9 inhibition - 0.8140 81.40%
CYP2C19 inhibition - 0.8545 85.45%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.8532 85.32%
CYP2C8 inhibition + 0.5664 56.64%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7341 73.41%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9190 91.90%
Skin irritation - 0.6517 65.17%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6692 66.92%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6879 68.79%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8869 88.69%
Acute Oral Toxicity (c) III 0.3819 38.19%
Estrogen receptor binding + 0.6880 68.80%
Androgen receptor binding + 0.7868 78.68%
Thyroid receptor binding - 0.5673 56.73%
Glucocorticoid receptor binding - 0.4852 48.52%
Aromatase binding + 0.6302 63.02%
PPAR gamma + 0.5861 58.61%
Honey bee toxicity - 0.6722 67.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8914 89.14%

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 98.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 96.62% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.07% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.72% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.16% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.64% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.61% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.72% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.19% 89.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.88% 92.86%
CHEMBL2581 P07339 Cathepsin D 87.76% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.00% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.74% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.93% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.77% 96.31%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.18% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.71% 96.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.85% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.72% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.40% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.24% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.13% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.99% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 80.96% 97.79%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.56% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 80.35% 98.10%
CHEMBL1871 P10275 Androgen Receptor 80.16% 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.
Panax ginseng
Saussurea cordifolia

Cross-Links

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PubChem 162860842
LOTUS LTS0013869
wikiData Q105140897