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2-[[17-(5,6-dimethylhept-3-en-2-yl)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]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 c97ac6a4-dc86-45c8-a672-e840fd1de376
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 2-[[17-(5,6-dimethylhept-3-en-2-yl)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54O7/c1-17(2)18(3)7-8-19(4)25-28(37)30(40-31-29(38)27(36)24(35)16-39-31)26-22-10-9-20-15-21(34)11-13-32(20,5)23(22)12-14-33(25,26)6/h7-9,17-19,21-31,34-38H,10-16H2,1-6H3
InChI Key KBQSVHCDTOWBRG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O7
Molecular Weight 562.80 g/mol
Exact Mass 562.38695406 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(5,6-dimethylhept-3-en-2-yl)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]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 + 0.8998 89.98%
Caco-2 - 0.7842 78.42%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7800 78.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.8896 88.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior + 0.5539 55.39%
P-glycoprotein inhibitior - 0.4440 44.40%
P-glycoprotein substrate + 0.5431 54.31%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8208 82.08%
CYP3A4 inhibition - 0.9309 93.09%
CYP2C9 inhibition - 0.8238 82.38%
CYP2C19 inhibition - 0.8864 88.64%
CYP2D6 inhibition - 0.9205 92.05%
CYP1A2 inhibition - 0.8032 80.32%
CYP2C8 inhibition + 0.6738 67.38%
CYP inhibitory promiscuity - 0.9240 92.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6477 64.77%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9464 94.64%
Skin irritation - 0.5349 53.49%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7846 78.46%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5283 52.83%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8589 85.89%
Acute Oral Toxicity (c) III 0.4595 45.95%
Estrogen receptor binding + 0.7133 71.33%
Androgen receptor binding + 0.7005 70.05%
Thyroid receptor binding - 0.5166 51.66%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.6424 64.24%
PPAR gamma + 0.5891 58.91%
Honey bee toxicity - 0.6214 62.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9703 97.03%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.57% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.01% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.92% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.78% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.90% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.71% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.38% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.29% 95.58%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.33% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.29% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.06% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.86% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.34% 89.00%
CHEMBL5028 O14672 ADAM10 82.57% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.53% 94.75%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.43% 97.86%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.56% 95.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.00% 89.67%

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.
There are no matching plants.

Cross-Links

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PubChem 75951548
LOTUS LTS0047358
wikiData Q105138485