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17-(7-hydroxy-4,5,6-trimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-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 e84fe5d0-476f-46d5-b144-1d15684203ab
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name 17-(7-hydroxy-4,5,6-trimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3
InChI Key GEUZMMXOSWUBAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O4
Molecular Weight 462.70 g/mol
Exact Mass 462.37091007 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(7-hydroxy-4,5,6-trimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.6524 65.24%
Blood Brain Barrier + 0.5385 53.85%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5653 56.53%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9611 96.11%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5472 54.72%
BSEP inhibitior + 0.5576 55.76%
P-glycoprotein inhibitior - 0.6625 66.25%
P-glycoprotein substrate + 0.5065 50.65%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.6162 61.62%
CYP2C9 inhibition - 0.9189 91.89%
CYP2C19 inhibition - 0.9468 94.68%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition - 0.5622 56.22%
CYP inhibitory promiscuity - 0.7656 76.56%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6903 69.03%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9584 95.84%
Skin irritation + 0.5123 51.23%
Skin corrosion - 0.9694 96.94%
Ames mutagenesis - 0.6222 62.22%
Human Ether-a-go-go-Related Gene inhibition - 0.3824 38.24%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5082 50.82%
skin sensitisation - 0.8323 83.23%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7004 70.04%
Acute Oral Toxicity (c) III 0.7310 73.10%
Estrogen receptor binding + 0.6983 69.83%
Androgen receptor binding + 0.7050 70.50%
Thyroid receptor binding + 0.5879 58.79%
Glucocorticoid receptor binding + 0.6731 67.31%
Aromatase binding + 0.6043 60.43%
PPAR gamma + 0.5672 56.72%
Honey bee toxicity - 0.6511 65.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9740 97.40%

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 98.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.41% 97.25%
CHEMBL204 P00734 Thrombin 94.63% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 94.25% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 94.05% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.98% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.93% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.01% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.00% 97.31%
CHEMBL1937 Q92769 Histone deacetylase 2 91.88% 94.75%
CHEMBL242 Q92731 Estrogen receptor beta 90.64% 98.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.23% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.97% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.89% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 85.95% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.21% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.11% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.04% 92.86%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.49% 85.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.00% 96.77%
CHEMBL236 P41143 Delta opioid receptor 83.49% 99.35%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.42% 95.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.12% 97.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.10% 89.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.57% 89.05%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.29% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 82.21% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.68% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.23% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.20% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.94% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.78% 97.29%
CHEMBL3837 P07711 Cathepsin L 80.70% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.32% 97.23%

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 73814419
LOTUS LTS0173484
wikiData Q105007347