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10,13-dimethyl-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-3,12,16-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 fd20a5af-e693-4819-b0b6-cc262537b65f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 10,13-dimethyl-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-3,12,16-triol
SMILES (Canonical) CC(C)C(=C)CCC(C)C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O
InChI InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3
InChI Key TXNNVGFGCZGHTJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H48O3
Molecular Weight 432.70 g/mol
Exact Mass 432.36034539 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,13-dimethyl-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-3,12,16-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 - 0.6537 65.37%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5551 55.51%
OATP2B1 inhibitior - 0.5838 58.38%
OATP1B1 inhibitior + 0.8679 86.79%
OATP1B3 inhibitior + 0.8754 87.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4516 45.16%
P-glycoprotein inhibitior - 0.5658 56.58%
P-glycoprotein substrate + 0.6029 60.29%
CYP3A4 substrate + 0.7035 70.35%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.7308 73.08%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.8603 86.03%
CYP2D6 inhibition - 0.9534 95.34%
CYP1A2 inhibition - 0.9402 94.02%
CYP2C8 inhibition - 0.6440 64.40%
CYP inhibitory promiscuity - 0.6170 61.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9247 92.47%
Skin irritation + 0.5396 53.96%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis - 0.7226 72.26%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5768 57.68%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8377 83.77%
Acute Oral Toxicity (c) I 0.7152 71.52%
Estrogen receptor binding + 0.6655 66.55%
Androgen receptor binding + 0.6905 69.05%
Thyroid receptor binding + 0.6598 65.98%
Glucocorticoid receptor binding + 0.7435 74.35%
Aromatase binding + 0.6185 61.85%
PPAR gamma + 0.5689 56.89%
Honey bee toxicity - 0.6613 66.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9952 99.52%

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 97.32% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.25% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 96.38% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.69% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.15% 89.05%
CHEMBL221 P23219 Cyclooxygenase-1 92.01% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 91.94% 98.10%
CHEMBL238 Q01959 Dopamine transporter 91.08% 95.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.83% 82.69%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.83% 96.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.21% 98.05%
CHEMBL233 P35372 Mu opioid receptor 87.59% 97.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.37% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.29% 100.00%
CHEMBL1871 P10275 Androgen Receptor 86.24% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.75% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.93% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.44% 96.61%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.40% 97.50%
CHEMBL2581 P07339 Cathepsin D 83.89% 98.95%
CHEMBL274 P51681 C-C chemokine receptor type 5 83.00% 98.77%
CHEMBL299 P17252 Protein kinase C alpha 82.75% 98.03%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.23% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.49% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.47% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.43% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.91% 96.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.76% 99.00%
CHEMBL206 P03372 Estrogen receptor alpha 80.46% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 80.15% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.06% 95.89%

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 56660485
LOTUS LTS0260797
wikiData Q105266871