PlantaeDB Logo
Login Sign-up

2-[[17-(5-Ethyl-6-hydroxy-6-methylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[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

Top
Internal ID 41945079-ca68-4eb2-b314-6e66b9b62ce8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 2-[[17-(5-ethyl-6-hydroxy-6-methylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O9/c1-7-20(32(3,4)41)9-8-19(2)23-10-11-24-22-16-27(37)35(42)17-21(12-15-34(35,6)25(22)13-14-33(23,24)5)43-31-30(40)29(39)28(38)26(18-36)44-31/h8-9,16,19-21,23-31,36-42H,7,10-15,17-18H2,1-6H3
InChI Key KADLHKYFHRIVLY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58O9
Molecular Weight 622.80 g/mol
Exact Mass 622.40808342 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[17-(5-Ethyl-6-hydroxy-6-methylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9143 91.43%
Caco-2 - 0.8360 83.60%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.8490 84.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior - 0.5689 56.89%
P-glycoprotein inhibitior + 0.6592 65.92%
P-glycoprotein substrate - 0.5248 52.48%
CYP3A4 substrate + 0.6998 69.98%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.7221 72.21%
CYP2C9 inhibition - 0.7843 78.43%
CYP2C19 inhibition - 0.8643 86.43%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.8538 85.38%
CYP2C8 inhibition + 0.5340 53.40%
CYP inhibitory promiscuity - 0.8135 81.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9280 92.80%
Skin irritation + 0.4908 49.08%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7403 74.03%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6993 69.93%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9303 93.03%
Acute Oral Toxicity (c) III 0.6317 63.17%
Estrogen receptor binding + 0.7370 73.70%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding - 0.5095 50.95%
Glucocorticoid receptor binding + 0.6024 60.24%
Aromatase binding + 0.6375 63.75%
PPAR gamma + 0.6523 65.23%
Honey bee toxicity - 0.7512 75.12%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9659 96.59%

Targets

Top

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 99.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.38% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 92.72% 99.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.47% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.97% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.80% 96.61%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.14% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 90.89% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.99% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.73% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.18% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.21% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.02% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.96% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.70% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.87% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.78% 96.38%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.32% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.32% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.07% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.13% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.04% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 81.88% 92.50%
CHEMBL1873 P00750 Tissue-type plasminogen activator 81.82% 93.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.54% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.23% 91.03%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 73240541
LOTUS LTS0198018
wikiData Q105137808