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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-carboxylic acid

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 4d8ca21e-397a-49ee-a931-5cf83f41ab4c
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-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O5/c1-15(2)16(3)6-7-17(4)21-10-11-22-20-9-8-18-12-19(29)13-24(31)27(18,5)25(20)23(30)14-28(21,22)26(32)33/h15,17-25,29-31H,3,6-14H2,1-2,4-5H3,(H,32,33)
InChI Key FRDLOFYYRQGQSK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O5
Molecular Weight 462.70 g/mol
Exact Mass 462.33452456 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.64
H-Bond Acceptor 4
H-Bond Donor 4
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-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.7224 72.24%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6786 67.86%
OATP2B1 inhibitior - 0.5759 57.59%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior - 0.5521 55.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4615 46.15%
P-glycoprotein inhibitior - 0.5756 57.56%
P-glycoprotein substrate + 0.6021 60.21%
CYP3A4 substrate + 0.7129 71.29%
CYP2C9 substrate - 0.8404 84.04%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.8281 82.81%
CYP2C9 inhibition - 0.8521 85.21%
CYP2C19 inhibition - 0.8705 87.05%
CYP2D6 inhibition - 0.9599 95.99%
CYP1A2 inhibition - 0.9152 91.52%
CYP2C8 inhibition + 0.4566 45.66%
CYP inhibitory promiscuity - 0.8521 85.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9381 93.81%
Skin irritation + 0.6653 66.53%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.6580 65.80%
Human Ether-a-go-go-Related Gene inhibition - 0.5330 53.30%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.5041 50.41%
skin sensitisation - 0.6856 68.56%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7994 79.94%
Acute Oral Toxicity (c) I 0.8522 85.22%
Estrogen receptor binding + 0.7015 70.15%
Androgen receptor binding + 0.6981 69.81%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.6826 68.26%
Aromatase binding + 0.5651 56.51%
PPAR gamma + 0.5719 57.19%
Honey bee toxicity - 0.7236 72.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.35% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.82% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.88% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.83% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.21% 85.31%
CHEMBL274 P51681 C-C chemokine receptor type 5 88.58% 98.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.71% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.36% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.27% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.14% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.95% 90.71%
CHEMBL237 P41145 Kappa opioid receptor 86.72% 98.10%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 85.71% 87.16%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.65% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.40% 91.24%
CHEMBL2581 P07339 Cathepsin D 84.26% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 83.96% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.58% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.52% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.21% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.96% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.96% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.54% 89.05%
CHEMBL2514 O95665 Neurotensin receptor 2 80.16% 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 73999890
LOTUS LTS0049235
wikiData Q105000113