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[(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-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

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Internal ID 106b25a9-95a7-47c5-94e6-7c3cfa00e29b
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-methylheptan-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)CCCC(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)CCCC(C)C)C
InChI InChI=1S/C41H64O4/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/h14-15,18,21,26-28,30-32,35-36,42H,10-13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1
InChI Key WRKOZNOTRZNUPK-HJSCNZPOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O4
Molecular Weight 620.90 g/mol
Exact Mass 620.48046052 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 13.40
Atomic LogP (AlogP) 10.86
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 - 0.8001 80.01%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6954 69.54%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.8935 89.35%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9813 98.13%
P-glycoprotein inhibitior + 0.7753 77.53%
P-glycoprotein substrate + 0.6507 65.07%
CYP3A4 substrate + 0.7082 70.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.5815 58.15%
CYP2C9 inhibition - 0.7263 72.63%
CYP2C19 inhibition - 0.7230 72.30%
CYP2D6 inhibition - 0.9129 91.29%
CYP1A2 inhibition - 0.7531 75.31%
CYP2C8 inhibition + 0.8187 81.87%
CYP inhibitory promiscuity - 0.7464 74.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8820 88.20%
Carcinogenicity (trinary) Non-required 0.6435 64.35%
Eye corrosion - 0.9946 99.46%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.7031 70.31%
Skin corrosion - 0.9756 97.56%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7185 71.85%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6459 64.59%
skin sensitisation - 0.8555 85.55%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9724 97.24%
Acute Oral Toxicity (c) IV 0.4961 49.61%
Estrogen receptor binding + 0.7627 76.27%
Androgen receptor binding + 0.8272 82.72%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7986 79.86%
Aromatase binding + 0.6926 69.26%
PPAR gamma + 0.6840 68.40%
Honey bee toxicity - 0.7566 75.66%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.73% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.68% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.82% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.72% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.60% 90.71%
CHEMBL2581 P07339 Cathepsin D 90.25% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.12% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.89% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.49% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.71% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.31% 92.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.98% 90.24%
CHEMBL1907 P15144 Aminopeptidase N 85.76% 93.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.47% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 85.45% 92.98%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.35% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.14% 89.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.28% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.26% 97.14%
CHEMBL3194 P02766 Transthyretin 82.91% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.52% 98.75%

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.
Mangifera indica
Oryza sativa

Cross-Links

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PubChem 5316235
NPASS NPC277367
LOTUS LTS0256850
wikiData Q105311363