PlantaeDB Logo
Login Sign-up

[17-(5,6-dimethylhept-3-en-2-yl)-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl 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 0c4c4fcb-b6a6-4a23-9415-6bdfae018fd8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [17-(5,6-dimethylhept-3-en-2-yl)-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES (Canonical) CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)COC(=O)C
SMILES (Isomeric) CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)COC(=O)C
InChI InChI=1S/C30H48O5/c1-17(2)18(3)7-8-19(4)24-11-12-25-23-10-9-21-13-22(32)14-27(34)29(21,6)28(23)26(33)15-30(24,25)16-35-20(5)31/h7-9,17-19,22-28,32-34H,10-16H2,1-6H3
InChI Key AMKWDCOUOQBESH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [17-(5,6-dimethylhept-3-en-2-yl)-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.6944 69.44%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8305 83.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8329 83.29%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6885 68.85%
BSEP inhibitior + 0.7903 79.03%
P-glycoprotein inhibitior - 0.4656 46.56%
P-glycoprotein substrate + 0.6143 61.43%
CYP3A4 substrate + 0.7213 72.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition - 0.9486 94.86%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.8885 88.85%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition - 0.8231 82.31%
CYP2C8 inhibition + 0.6136 61.36%
CYP inhibitory promiscuity - 0.7572 75.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6715 67.15%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9566 95.66%
Skin irritation + 0.5779 57.79%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4498 44.98%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5535 55.35%
skin sensitisation - 0.8106 81.06%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5885 58.85%
Acute Oral Toxicity (c) III 0.4552 45.52%
Estrogen receptor binding + 0.7983 79.83%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6206 62.06%
Aromatase binding + 0.5601 56.01%
PPAR gamma + 0.5201 52.01%
Honey bee toxicity - 0.6307 63.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9886 98.86%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.65% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.22% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.79% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.18% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.87% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.14% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.10% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.87% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.98% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.90% 100.00%
CHEMBL5028 O14672 ADAM10 85.62% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.62% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.52% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.86% 91.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.75% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.46% 85.31%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.26% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.40% 99.17%

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 73999894
LOTUS LTS0041761
wikiData Q104914702