PlantaeDB Logo
Login Sign-up

[(3S,5S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[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 189c1c5a-951f-4c2e-b412-abd09121e846
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,5S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4)OC(=O)C)C)C)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C
InChI InChI=1S/C31H50O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h20,22,24-26H,3,9-19H2,1-2,4-8H3/t22-,24+,25+,26-,29+,30-,31+/m1/s1
InChI Key KQQMOVHAKODMNU-UYRZDQAFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.20
Atomic LogP (AlogP) 8.66
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5209 52.09%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6317 63.17%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior - 0.7402 74.02%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9055 90.55%
P-glycoprotein inhibitior + 0.6328 63.28%
P-glycoprotein substrate - 0.6146 61.46%
CYP3A4 substrate + 0.6839 68.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7990 79.90%
CYP2C9 inhibition - 0.8694 86.94%
CYP2C19 inhibition + 0.6893 68.93%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.8837 88.37%
CYP2C8 inhibition + 0.5225 52.25%
CYP inhibitory promiscuity - 0.6850 68.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5137 51.37%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8765 87.65%
Skin irritation + 0.5123 51.23%
Skin corrosion - 0.9792 97.92%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3629 36.29%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation + 0.5714 57.14%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6569 65.69%
Acute Oral Toxicity (c) III 0.8493 84.93%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.7294 72.94%
Thyroid receptor binding + 0.6655 66.55%
Glucocorticoid receptor binding + 0.7887 78.87%
Aromatase binding + 0.6950 69.50%
PPAR gamma + 0.6371 63.71%
Honey bee toxicity - 0.6504 65.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6355 63.55%
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 98.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.84% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.82% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.77% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.81% 95.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.54% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.15% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.03% 89.05%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.33% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.92% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.02% 94.23%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.85% 97.53%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.29% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.72% 96.77%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.45% 98.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.22% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.99% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.08% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.72% 100.00%
CHEMBL5028 O14672 ADAM10 80.36% 97.50%

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.
Digitalis purpurea

Cross-Links

Top
PubChem 163004384
LOTUS LTS0168669
wikiData Q105144706