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17-(1-hydroxy-5-methoxy-5-methylhexyl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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 33fe012e-6a22-4dbb-9f39-41f76a91bb69
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids
IUPAC Name 17-(1-hydroxy-5-methoxy-5-methylhexyl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)OC)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(CCCC(C)(C)OC)O)C)O)C)C
InChI InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3
InChI Key VTHKHDICJFLCRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54O4
Molecular Weight 478.70 g/mol
Exact Mass 478.40221020 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.96
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 17-(1-hydroxy-5-methoxy-5-methylhexyl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.6511 65.11%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6949 69.49%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.9033 90.33%
OATP1B3 inhibitior - 0.2708 27.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5601 56.01%
P-glycoprotein inhibitior - 0.5792 57.92%
P-glycoprotein substrate - 0.6062 60.62%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.6655 66.55%
CYP3A4 inhibition - 0.7974 79.74%
CYP2C9 inhibition - 0.7765 77.65%
CYP2C19 inhibition - 0.8805 88.05%
CYP2D6 inhibition - 0.9648 96.48%
CYP1A2 inhibition - 0.7868 78.68%
CYP2C8 inhibition - 0.6375 63.75%
CYP inhibitory promiscuity - 0.8509 85.09%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7484 74.84%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.5156 51.56%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6728 67.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4415 44.15%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.8444 84.44%
skin sensitisation - 0.7689 76.89%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8197 81.97%
Acute Oral Toxicity (c) III 0.5853 58.53%
Estrogen receptor binding + 0.7060 70.60%
Androgen receptor binding + 0.7654 76.54%
Thyroid receptor binding + 0.5476 54.76%
Glucocorticoid receptor binding + 0.6500 65.00%
Aromatase binding + 0.6833 68.33%
PPAR gamma - 0.4924 49.24%
Honey bee toxicity - 0.6405 64.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9529 95.29%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.89% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.77% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.10% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 93.42% 97.79%
CHEMBL2581 P07339 Cathepsin D 91.45% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.11% 85.31%
CHEMBL1914 P06276 Butyrylcholinesterase 90.97% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.27% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.20% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.78% 91.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.57% 95.58%
CHEMBL3837 P07711 Cathepsin L 87.13% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.98% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.87% 92.86%
CHEMBL206 P03372 Estrogen receptor alpha 86.80% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.41% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 86.34% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.12% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.06% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.48% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.46% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.97% 97.14%
CHEMBL1871 P10275 Androgen Receptor 82.91% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.72% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.65% 89.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.50% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 81.06% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.79% 96.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.64% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 80.40% 94.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.31% 97.21%

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.
Panax ginseng

Cross-Links

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PubChem 75599930
LOTUS LTS0187687
wikiData Q105292741