PlantaeDB Logo
Login Sign-up

6-Hydroxy-2-[2-(2-hydroxyethyl)-3-(5-hydroxy-4,5,6-trimethylhept-3-en-2-yl)-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

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

Top
Internal ID fea82c02-d127-46ae-b0a3-9be24cac69e0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name 6-hydroxy-2-[2-(2-hydroxyethyl)-3-(5-hydroxy-4,5,6-trimethylhept-3-en-2-yl)-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O4/c1-18(2)30(8,34)20(4)17-19(3)23-11-12-25(28(23,6)15-16-31)22-9-10-24-21(5)26(32)13-14-29(24,7)27(22)33/h17-19,21-26,31-32,34H,9-16H2,1-8H3
InChI Key QFYJBHLDHKAXSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.78
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6-Hydroxy-2-[2-(2-hydroxyethyl)-3-(5-hydroxy-4,5,6-trimethylhept-3-en-2-yl)-2-methylcyclopentyl]-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 - 0.5132 51.32%
Blood Brain Barrier + 0.5385 53.85%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8489 84.89%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8089 80.89%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5266 52.66%
BSEP inhibitior + 0.7908 79.08%
P-glycoprotein inhibitior - 0.4579 45.79%
P-glycoprotein substrate + 0.5570 55.70%
CYP3A4 substrate + 0.6727 67.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition - 0.7418 74.18%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.9456 94.56%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.9334 93.34%
CYP2C8 inhibition - 0.6629 66.29%
CYP inhibitory promiscuity - 0.7553 75.53%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6838 68.38%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9571 95.71%
Skin irritation - 0.5331 53.31%
Skin corrosion - 0.9694 96.94%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3657 36.57%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5565 55.65%
skin sensitisation - 0.8007 80.07%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5823 58.23%
Acute Oral Toxicity (c) III 0.7062 70.62%
Estrogen receptor binding + 0.7427 74.27%
Androgen receptor binding + 0.7704 77.04%
Thyroid receptor binding + 0.5851 58.51%
Glucocorticoid receptor binding + 0.7686 76.86%
Aromatase binding + 0.6359 63.59%
PPAR gamma - 0.5158 51.58%
Honey bee toxicity - 0.7324 73.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9893 98.93%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.34% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.19% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 91.64% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.13% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.02% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.58% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 88.40% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.07% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.93% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.64% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.25% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.79% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.66% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.39% 96.77%
CHEMBL1977 P11473 Vitamin D receptor 83.12% 99.43%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.89% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.76% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.62% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.87% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.33% 97.29%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.04% 93.04%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.01% 98.46%

Plants that contains it

Top
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

Top
PubChem 85082352
LOTUS LTS0034225
wikiData Q105219850