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3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 561e9ffa-84e1-4268-b8ea-28af90e58011
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O10/c1-17(19(3)15-35)7-8-18(2)25-27(39)28(40)30-33(25,5)12-10-24-32(4)11-9-20(13-21(32)22(36)14-34(24,30)41)44-31-29(42-6)26(38)23(37)16-43-31/h7-8,13,17-20,22-31,35-41H,9-12,14-16H2,1-6H3
InChI Key MIEFLFBJOSDHAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O10
Molecular Weight 624.80 g/mol
Exact Mass 624.38734798 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7391 73.91%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6822 68.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.8807 88.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5407 54.07%
P-glycoprotein inhibitior + 0.6746 67.46%
P-glycoprotein substrate + 0.6074 60.74%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.9416 94.16%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.8733 87.33%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition + 0.6002 60.02%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6751 67.51%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9351 93.51%
Skin irritation - 0.5888 58.88%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7125 71.25%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6321 63.21%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9230 92.30%
Acute Oral Toxicity (c) I 0.4124 41.24%
Estrogen receptor binding + 0.7393 73.93%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding - 0.5252 52.52%
Glucocorticoid receptor binding + 0.6498 64.98%
Aromatase binding + 0.6630 66.30%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.6973 69.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8462 84.62%

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 98.14% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.20% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.69% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.81% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.01% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 89.92% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.62% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.60% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.65% 82.69%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.48% 89.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.74% 100.00%
CHEMBL204 P00734 Thrombin 83.46% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.21% 95.56%
CHEMBL5028 O14672 ADAM10 82.95% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.87% 97.28%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.79% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 82.71% 94.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.18% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.63% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.03% 86.33%

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 74033896
LOTUS LTS0179911
wikiData Q105164574