PlantaeDB Logo
Login Sign-up

[(3S,5S,6S,8S,10S,13S,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(Z)-6-methyl-4-oxohept-2-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 eb93996a-7cb4-443f-a596-d9bba8826145
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(3S,5S,6S,8S,10S,13S,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(Z)-6-methyl-4-oxohept-2-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O5/c1-18(2)14-22(34)15-19(3)25-8-9-26-24-17-29(36-21(5)33)28-16-23(35-20(4)32)10-12-31(28,7)27(24)11-13-30(25,26)6/h11,15,18,23-26,28-29H,8-10,12-14,16-17H2,1-7H3/b19-15-/t23-,24-,25+,26-,28+,29-,30+,31+/m0/s1
InChI Key CFJNUDQPQZQJNE-GRTAVOGWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H46O5
Molecular Weight 498.70 g/mol
Exact Mass 498.33452456 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.60
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(Z)-6-methyl-4-oxohept-2-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.5864 58.64%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8344 83.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8841 88.41%
OATP1B3 inhibitior - 0.4448 44.48%
MATE1 inhibitior + 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9951 99.51%
P-glycoprotein inhibitior + 0.8839 88.39%
P-glycoprotein substrate - 0.5596 55.96%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9075 90.75%
CYP3A4 inhibition - 0.7751 77.51%
CYP2C9 inhibition - 0.8228 82.28%
CYP2C19 inhibition - 0.8366 83.66%
CYP2D6 inhibition - 0.9570 95.70%
CYP1A2 inhibition - 0.9439 94.39%
CYP2C8 inhibition + 0.5587 55.87%
CYP inhibitory promiscuity - 0.7569 75.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6322 63.22%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9396 93.96%
Skin irritation + 0.5632 56.32%
Skin corrosion - 0.9711 97.11%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8532 85.32%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5157 51.57%
skin sensitisation - 0.6495 64.95%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8058 80.58%
Acute Oral Toxicity (c) III 0.8569 85.69%
Estrogen receptor binding + 0.8663 86.63%
Androgen receptor binding + 0.6744 67.44%
Thyroid receptor binding + 0.5950 59.50%
Glucocorticoid receptor binding + 0.8547 85.47%
Aromatase binding + 0.6713 67.13%
PPAR gamma + 0.7084 70.84%
Honey bee toxicity - 0.7861 78.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.12% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.35% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.82% 94.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.39% 94.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.79% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 88.70% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.00% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.87% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.86% 96.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.56% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.31% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.95% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.27% 100.00%
CHEMBL5028 O14672 ADAM10 83.33% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.76% 94.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.15% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.65% 97.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.48% 95.71%

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 21160164
LOTUS LTS0276265
wikiData Q104956648