PlantaeDB Logo
Login Sign-up

[(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-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

Top
Internal ID e69fa5c7-8dbf-4eb5-af77-dd19813abf02
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC=C(CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4C)OC(=O)C)C)C)C(C)C
SMILES (Isomeric) C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[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/C32H52O2/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/h9,20-22,26-28,30H,10-19H2,1-8H3/b24-9-/t21-,22+,26-,27+,28+,30+,31-,32+/m1/s1
InChI Key PMXQGXSNFUWYMT-XFAUPDQCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.91
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,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-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 + 1.0000 100.00%
Caco-2 - 0.5912 59.12%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.7826 78.26%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9216 92.16%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate - 0.6232 62.32%
CYP3A4 substrate + 0.6799 67.99%
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 - 0.6231 62.31%
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 - 0.9384 93.84%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7206 72.06%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5018 50.18%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7694 76.94%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8233 82.33%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding + 0.6184 61.84%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.6436 64.36%
PPAR gamma + 0.6629 66.29%
Honey bee toxicity - 0.6803 68.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.9970 99.70%

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 98.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.81% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.18% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.46% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.90% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.03% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.43% 91.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.39% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 87.84% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.26% 100.00%
CHEMBL233 P35372 Mu opioid receptor 86.36% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.45% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.44% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.43% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.92% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.36% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.92% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.86% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.58% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.42% 95.50%

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.
Phaseolus vulgaris

Cross-Links

Top
PubChem 14282739
LOTUS LTS0144622
wikiData Q105211806