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2-[[10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 3159d055-5d75-41d2-8cab-7ab320bb7c9b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O6/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/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3
InChI Key FHEBKVQDISXEGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O6
Molecular Weight 574.80 g/mol
Exact Mass 574.42333957 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 7.30
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 + 0.8281 82.81%
Caco-2 - 0.8380 83.80%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7990 79.90%
OATP2B1 inhibitior - 0.5770 57.70%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior - 0.2615 26.15%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5489 54.89%
P-glycoprotein inhibitior + 0.6642 66.42%
P-glycoprotein substrate - 0.5130 51.30%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8048 80.48%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.7903 79.03%
CYP2C8 inhibition + 0.5853 58.53%
CYP inhibitory promiscuity - 0.8239 82.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6936 69.36%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9373 93.73%
Skin irritation - 0.5857 58.57%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7839 78.39%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7956 79.56%
skin sensitisation - 0.9027 90.27%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8176 81.76%
Acute Oral Toxicity (c) III 0.6709 67.09%
Estrogen receptor binding + 0.7353 73.53%
Androgen receptor binding + 0.6875 68.75%
Thyroid receptor binding - 0.5536 55.36%
Glucocorticoid receptor binding + 0.6466 64.66%
Aromatase binding + 0.5886 58.86%
PPAR gamma + 0.5439 54.39%
Honey bee toxicity - 0.6658 66.58%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9661 96.61%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.86% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.55% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.57% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.52% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 92.06% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.98% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.78% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.59% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.97% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.38% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.30% 94.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.11% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.99% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.00% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.94% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.77% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.31% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.27% 94.62%

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.
Cydonia oblonga

Cross-Links

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PubChem 77916700
LOTUS LTS0213881
wikiData Q104995200