PlantaeDB Logo
Login Sign-up

[(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 60a1090a-6a6c-4e19-a420-6f14afa4048e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CCC12CCC3(C(CCC3(C1CCC4C2CCC(C4(C)C)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C(C)CCC=C(C)C)C
SMILES (Isomeric) CC[C@@]12CC[C@@]3(C(CCC3(C1CCC4C2CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C(C)CCC=C(C)C)C
InChI InChI=1S/C41H62O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h12,14-15,18,21,26,28,30-32,35-36,42H,10-11,13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1
InChI Key QVZGAIWUSYVGBJ-HJSCNZPOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H62O4
Molecular Weight 618.90 g/mol
Exact Mass 618.46481045 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 13.00
Atomic LogP (AlogP) 10.78
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7927 79.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7736 77.36%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.8990 89.90%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9884 98.84%
P-glycoprotein inhibitior + 0.7930 79.30%
P-glycoprotein substrate + 0.5816 58.16%
CYP3A4 substrate + 0.7026 70.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.5623 56.23%
CYP2C9 inhibition - 0.6213 62.13%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8803 88.03%
CYP1A2 inhibition - 0.6596 65.96%
CYP2C8 inhibition + 0.7704 77.04%
CYP inhibitory promiscuity - 0.6030 60.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9020 90.20%
Carcinogenicity (trinary) Non-required 0.6404 64.04%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.6648 66.48%
Skin corrosion - 0.9753 97.53%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8076 80.76%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6406 64.06%
skin sensitisation - 0.8095 80.95%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9499 94.99%
Acute Oral Toxicity (c) IV 0.6330 63.30%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.8307 83.07%
Thyroid receptor binding + 0.5562 55.62%
Glucocorticoid receptor binding + 0.8507 85.07%
Aromatase binding + 0.7311 73.11%
PPAR gamma + 0.7202 72.02%
Honey bee toxicity - 0.7090 70.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5355 53.55%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.32% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.63% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.13% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.49% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.23% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.70% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.79% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.77% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.56% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.52% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.02% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.93% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.89% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.57% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.83% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.22% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.72% 93.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.30% 89.62%
CHEMBL221 P23219 Cyclooxygenase-1 82.15% 90.17%
CHEMBL2535 P11166 Glucose transporter 81.88% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.65% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.14% 100.00%

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.
Oryza sativa
Papaver somniferum

Cross-Links

Top
PubChem 5316239
NPASS NPC290003