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[(3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-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 dc0be08a-59d1-4cf4-a166-b13a34d8ee08
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC=C(CCC(C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4C)OC(=O)C)C)C)C(C)C
SMILES (Isomeric) C/C=C(/CC[C@@H](C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)\C(C)C
InChI InChI=1S/C32H50O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h9,15,20-22,26-27,30H,10-14,16-19H2,1-8H3/b24-9-/t21-,22+,26-,27+,30+,31-,32+/m1/s1
InChI Key UPEQGNLJYNPONT-MNIIAKAKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O2
Molecular Weight 466.70 g/mol
Exact Mass 466.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.70
Atomic LogP (AlogP) 8.83
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,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-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 - 0.5697 56.97%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8092 80.92%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9661 96.61%
P-glycoprotein inhibitior + 0.8101 81.01%
P-glycoprotein substrate - 0.5424 54.24%
CYP3A4 substrate + 0.6880 68.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8793 87.93%
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 + 0.5145 51.45%
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 - 0.9547 95.47%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8390 83.90%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7617 76.17%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8488 84.88%
Androgen receptor binding + 0.6725 67.25%
Thyroid receptor binding + 0.6315 63.15%
Glucocorticoid receptor binding + 0.8450 84.50%
Aromatase binding + 0.6645 66.45%
PPAR gamma + 0.6747 67.47%
Honey bee toxicity - 0.6494 64.94%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5255 52.55%
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 99.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.30% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.80% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.62% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.71% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.80% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 88.62% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.89% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.66% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.64% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.47% 91.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.95% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.70% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.70% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.32% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.66% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.19% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.06% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.39% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.11% 86.33%

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.
Baccharoides anthelmintica

Cross-Links

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PubChem 162962942
LOTUS LTS0106374
wikiData Q105276741