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1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

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 df8cfa05-9458-4b5c-b350-191eae176eaf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h15-16,18-26,30-32H,3,6-14H2,1-2,4-5H3
InChI Key NARNEIUJGBMDIR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O4
Molecular Weight 446.70 g/mol
Exact Mass 446.33960994 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.7281 72.81%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5094 50.94%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8337 83.37%
OATP1B3 inhibitior - 0.2134 21.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7215 72.15%
P-glycoprotein inhibitior - 0.5806 58.06%
P-glycoprotein substrate + 0.6434 64.34%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7083 70.83%
CYP3A4 inhibition - 0.7510 75.10%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.8729 87.29%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8774 87.74%
CYP2C8 inhibition + 0.4448 44.48%
CYP inhibitory promiscuity - 0.7454 74.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9577 95.77%
Skin irritation + 0.6501 65.01%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.6043 60.43%
Human Ether-a-go-go-Related Gene inhibition - 0.3800 38.00%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.5824 58.24%
skin sensitisation - 0.6666 66.66%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4493 44.93%
Acute Oral Toxicity (c) I 0.8573 85.73%
Estrogen receptor binding + 0.7587 75.87%
Androgen receptor binding + 0.7212 72.12%
Thyroid receptor binding + 0.5929 59.29%
Glucocorticoid receptor binding + 0.7150 71.50%
Aromatase binding + 0.5260 52.60%
PPAR gamma + 0.5814 58.14%
Honey bee toxicity - 0.6344 63.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.08% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.06% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.00% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.53% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.85% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.58% 85.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.96% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.41% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.04% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.88% 98.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.73% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 85.32% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.22% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.22% 96.47%
CHEMBL325 Q13547 Histone deacetylase 1 83.59% 95.92%
CHEMBL237 P41145 Kappa opioid receptor 82.95% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.86% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.55% 95.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.20% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.12% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.15% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.96% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.90% 89.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.72% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.41% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.40% 100.00%

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 86127805
LOTUS LTS0137676
wikiData Q105176494