PlantaeDB Logo
Login Sign-up

[6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylheptan-2-yl] acetate

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 4d20c3ac-87b3-461d-bd60-c6ed30bb6c49
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylheptan-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O4/c1-18(8-9-19(2)28(4,5)34-20(3)31)23-10-11-24-22-17-27(33)26-16-21(32)12-14-30(26,7)25(22)13-15-29(23,24)6/h18-19,21-27,32-33H,8-17H2,1-7H3
InChI Key LHUHONQBDCRJAM-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) 66.80 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.37
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [6-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,3-dimethylheptan-2-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9901 99.01%
Caco-2 - 0.6944 69.44%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8388 83.88%
OATP2B1 inhibitior - 0.5610 56.10%
OATP1B1 inhibitior + 0.8124 81.24%
OATP1B3 inhibitior + 0.8162 81.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7221 72.21%
P-glycoprotein inhibitior - 0.4916 49.16%
P-glycoprotein substrate - 0.5295 52.95%
CYP3A4 substrate + 0.7561 75.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.8289 82.89%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9313 93.13%
CYP2D6 inhibition - 0.9746 97.46%
CYP1A2 inhibition - 0.9068 90.68%
CYP2C8 inhibition - 0.7811 78.11%
CYP inhibitory promiscuity - 0.9122 91.22%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7515 75.15%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9366 93.66%
Skin irritation + 0.6591 65.91%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4444 44.44%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6835 68.35%
skin sensitisation - 0.7786 77.86%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6304 63.04%
Acute Oral Toxicity (c) III 0.6945 69.45%
Estrogen receptor binding + 0.6812 68.12%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.5272 52.72%
Glucocorticoid receptor binding + 0.6236 62.36%
Aromatase binding + 0.6127 61.27%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.5250 52.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9906 99.06%

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 98.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.79% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.92% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.79% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.86% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.39% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.07% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.86% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.30% 91.19%
CHEMBL236 P41143 Delta opioid receptor 87.09% 99.35%
CHEMBL238 Q01959 Dopamine transporter 86.95% 95.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.92% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.56% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.55% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.46% 98.75%
CHEMBL237 P41145 Kappa opioid receptor 86.38% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.03% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.96% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.45% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.39% 89.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.26% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.05% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.03% 95.71%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.91% 95.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.72% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.31% 95.71%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.27% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.06% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 80.92% 97.79%
CHEMBL3837 P07711 Cathepsin L 80.86% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.48% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.43% 97.14%

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 75233721
LOTUS LTS0131715
wikiData Q105151978