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[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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

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Internal ID 744e21ad-8eae-402d-a0ea-0ee355667bdf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,11,20-21,25-29H,9-10,12-19H2,1-7H3/b23-8+/t21-,25+,26-,27-,28-,29-,30+,31-/m1/s1
InChI Key UKVGAWCNOIELAQ-DBUAUEKASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.52
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5867 58.67%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.7881 78.81%
P-glycoprotein substrate - 0.5534 55.34%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8659 86.59%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition + 0.6666 66.66%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9277 92.77%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4964 49.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9499 94.99%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6942 69.42%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5637 56.37%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7289 72.89%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8918 89.18%
Androgen receptor binding + 0.6130 61.30%
Thyroid receptor binding - 0.5091 50.91%
Glucocorticoid receptor binding + 0.8281 82.81%
Aromatase binding + 0.6267 62.67%
PPAR gamma + 0.6784 67.84%
Honey bee toxicity - 0.6924 69.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9970 99.70%

Targets

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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 99.04% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.97% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.69% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.24% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.56% 100.00%
CHEMBL240 Q12809 HERG 90.52% 89.76%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.11% 94.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.27% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.21% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.94% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.75% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.70% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.88% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.83% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 84.76% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.62% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.18% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.70% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.51% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.68% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.25% 94.23%
CHEMBL226 P30542 Adenosine A1 receptor 80.44% 95.93%
CHEMBL3837 P07711 Cathepsin L 80.36% 96.61%

Plants that contains it

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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

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PubChem 162953778
LOTUS LTS0048020
wikiData Q105274922