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17-[(3E)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-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 88df6dfc-c72f-44f5-96f2-cfd0d109a343
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-[(3E)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-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=CC(C)C(=C)C)C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O
SMILES (Isomeric) CC(/C=C/C(C)C(=C)C)C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O
InChI InChI=1S/C28H46O3/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/h7-8,17-26,29-31H,1,9-15H2,2-6H3/b8-7+
InChI Key UPKVFBJFCYGFEP-BQYQJAHWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H46O3
Molecular Weight 430.70 g/mol
Exact Mass 430.34469533 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[(3E)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-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 + 0.9963 99.63%
Caco-2 - 0.6303 63.03%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4732 47.32%
OATP2B1 inhibitior - 0.7221 72.21%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.8197 81.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7243 72.43%
P-glycoprotein inhibitior - 0.6218 62.18%
P-glycoprotein substrate + 0.5634 56.34%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7147 71.47%
CYP3A4 inhibition - 0.7260 72.60%
CYP2C9 inhibition - 0.8972 89.72%
CYP2C19 inhibition - 0.8731 87.31%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8654 86.54%
CYP2C8 inhibition - 0.6223 62.23%
CYP inhibitory promiscuity - 0.8003 80.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5327 53.27%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9649 96.49%
Skin irritation + 0.6179 61.79%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7678 76.78%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5278 52.78%
skin sensitisation - 0.5771 57.71%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7855 78.55%
Acute Oral Toxicity (c) III 0.4749 47.49%
Estrogen receptor binding + 0.7709 77.09%
Androgen receptor binding + 0.7044 70.44%
Thyroid receptor binding + 0.6482 64.82%
Glucocorticoid receptor binding + 0.5421 54.21%
Aromatase binding + 0.5947 59.47%
PPAR gamma - 0.4887 48.87%
Honey bee toxicity - 0.5873 58.73%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9929 99.29%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.27% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.64% 96.09%
CHEMBL238 Q01959 Dopamine transporter 90.03% 95.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.90% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.09% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.55% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.95% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.91% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 86.13% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.94% 82.69%
CHEMBL1871 P10275 Androgen Receptor 84.91% 96.43%
CHEMBL1937 Q92769 Histone deacetylase 2 84.87% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.15% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 83.90% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 83.36% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.46% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.80% 96.03%
CHEMBL2061 P19793 Retinoid X receptor alpha 81.51% 91.67%
CHEMBL233 P35372 Mu opioid receptor 81.49% 97.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.32% 91.03%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.68% 88.81%

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 56657051
LOTUS LTS0073122
wikiData Q105276848