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2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 1e9f7bf8-2dbb-465d-9b90-bc0e3d69669b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h20-33,36-39H,7-19H2,1-6H3
InChI Key YITHQYDRZAVJHB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O6
Molecular Weight 578.90 g/mol
Exact Mass 578.45463969 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 8.60
Atomic LogP (AlogP) 5.93
H-Bond Acceptor 6
H-Bond Donor 4
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)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 + 0.7279 72.79%
Caco-2 - 0.8325 83.25%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6708 67.08%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.8983 89.83%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8653 86.53%
P-glycoprotein inhibitior + 0.6293 62.93%
P-glycoprotein substrate - 0.5990 59.90%
CYP3A4 substrate + 0.7302 73.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.8294 82.94%
CYP2C9 inhibition - 0.7858 78.58%
CYP2C19 inhibition - 0.8260 82.60%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8273 82.73%
CYP2C8 inhibition - 0.6218 62.18%
CYP inhibitory promiscuity - 0.8563 85.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7286 72.86%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.7106 71.06%
Skin corrosion - 0.9533 95.33%
Ames mutagenesis - 0.8140 81.40%
Human Ether-a-go-go-Related Gene inhibition - 0.4048 40.48%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7338 73.38%
skin sensitisation - 0.9260 92.60%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8697 86.97%
Acute Oral Toxicity (c) III 0.4892 48.92%
Estrogen receptor binding + 0.6558 65.58%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding - 0.5735 57.35%
Glucocorticoid receptor binding - 0.4868 48.68%
Aromatase binding + 0.5709 57.09%
PPAR gamma + 0.5650 56.50%
Honey bee toxicity - 0.6585 65.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9248 92.48%

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
CHEMBL220 P22303 Acetylcholinesterase 98.45% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.05% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.20% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.59% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.35% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.05% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.62% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.88% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.67% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 87.47% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.10% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 85.62% 97.79%
CHEMBL202 P00374 Dihydrofolate reductase 85.56% 89.92%
CHEMBL2581 P07339 Cathepsin D 85.48% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.83% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.74% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.35% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.22% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.12% 92.86%
CHEMBL4581 P52732 Kinesin-like protein 1 82.86% 93.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.81% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.19% 96.47%
CHEMBL233 P35372 Mu opioid receptor 81.78% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.53% 95.36%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.66% 89.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.49% 82.50%

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.
Lepisanthes rubiginosa
Trifolium resupinatum

Cross-Links

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PubChem 76130612
LOTUS LTS0018137
wikiData Q105349041