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17-(5-Ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

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 eb01875d-ff46-4b5d-baa7-64beb9da8c61
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h8-9,17,19-21,23-26,28-33,36,38-40H,7,10-16,18H2,1-6H3
InChI Key HFSSPWORJAEDTD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O7
Molecular Weight 588.80 g/mol
Exact Mass 588.40260412 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 7
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 17-(5-Ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9283 92.83%
Caco-2 - 0.8378 83.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8236 82.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8478 84.78%
OATP1B3 inhibitior - 0.2375 23.75%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.4705 47.05%
P-glycoprotein inhibitior + 0.6786 67.86%
P-glycoprotein substrate - 0.5434 54.34%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition - 0.8127 81.27%
CYP2C9 inhibition - 0.7599 75.99%
CYP2C19 inhibition - 0.8469 84.69%
CYP2D6 inhibition - 0.9198 91.98%
CYP1A2 inhibition - 0.7961 79.61%
CYP2C8 inhibition + 0.4932 49.32%
CYP inhibitory promiscuity - 0.7622 76.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6856 68.56%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.5191 51.91%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.8224 82.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3871 38.71%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7283 72.83%
skin sensitisation - 0.9010 90.10%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7952 79.52%
Acute Oral Toxicity (c) III 0.6914 69.14%
Estrogen receptor binding + 0.7623 76.23%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding - 0.5707 57.07%
Glucocorticoid receptor binding + 0.6332 63.32%
Aromatase binding + 0.5621 56.21%
PPAR gamma + 0.6089 60.89%
Honey bee toxicity - 0.7377 73.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9840 98.40%

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 98.66% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 98.48% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.96% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.24% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.13% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.80% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.96% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.03% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.70% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.25% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.72% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.33% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.06% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.68% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 80.65% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.61% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163025752
LOTUS LTS0257727
wikiData Q105027517