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2-[[17-(5-Ethyl-6-methylheptan-2-yl)-5-hydroxy-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 c605a8b3-51d6-4872-943c-0e9b23b773fc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-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(CCC3C2CCC4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2CCC4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C(C)C
InChI InChI=1S/C35H62O7/c1-7-22(20(2)3)9-8-21(4)25-10-11-26-24-13-17-35(40)18-23(12-16-34(35,6)27(24)14-15-33(25,26)5)41-32-31(39)30(38)29(37)28(19-36)42-32/h20-32,36-40H,7-19H2,1-6H3
InChI Key RVANPUKYRWGEGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O7
Molecular Weight 594.90 g/mol
Exact Mass 594.44955431 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.04
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 2-[[17-(5-Ethyl-6-methylheptan-2-yl)-5-hydroxy-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 - 0.8300 83.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6049 60.49%
OATP2B1 inhibitior - 0.5787 57.87%
OATP1B1 inhibitior + 0.8566 85.66%
OATP1B3 inhibitior + 0.8985 89.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.8940 89.40%
P-glycoprotein inhibitior + 0.6440 64.40%
P-glycoprotein substrate - 0.5766 57.66%
CYP3A4 substrate + 0.7292 72.92%
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 + 0.5146 51.46%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7341 73.41%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.6517 65.17%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6726 67.26%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7404 74.04%
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 - 0.9171 91.71%
Acute Oral Toxicity (c) III 0.3819 38.19%
Estrogen receptor binding + 0.6800 68.00%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding - 0.5443 54.43%
Glucocorticoid receptor binding - 0.4656 46.56%
Aromatase binding + 0.6222 62.22%
PPAR gamma + 0.5619 56.19%
Honey bee toxicity - 0.7202 72.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 98.65% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 98.23% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.65% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.22% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.06% 96.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.96% 89.05%
CHEMBL2581 P07339 Cathepsin D 88.82% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.47% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.84% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.97% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.62% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.78% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 83.73% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.73% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.29% 92.88%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.02% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.77% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.55% 97.14%
CHEMBL4581 P52732 Kinesin-like protein 1 81.38% 93.18%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.05% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.97% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 80.95% 97.79%

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.
Rosa laevigata

Cross-Links

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PubChem 162953547
LOTUS LTS0144693
wikiData Q105245923