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[7-Formyl-8-(6-hexadec-7-enyl-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl)-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] 3-(4-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 6ea763fa-5bb3-4ef6-8e1b-da4574011ca1
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
IUPAC Name [7-formyl-8-(6-hexadec-7-enyl-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl)-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] 3-(4-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H66O9/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35-41-46(5,54-42(35)50)55-43(53-41)39-33(31-47)30-36(48)40-44(2,3)29-28-37(45(39,40)4)52-38(49)27-24-32-22-25-34(51-6)26-23-32/h14-15,22-27,30-31,35-37,39-41,43,48H,7-13,16-21,28-29H2,1-6H3
InChI Key MCVAPTMLHAVOLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H66O9
Molecular Weight 763.00 g/mol
Exact Mass 762.47068368 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 11.10
Atomic LogP (AlogP) 9.46
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7-Formyl-8-(6-hexadec-7-enyl-3a-methyl-5-oxo-6,6a-dihydrofuro[2,3-d][1,3]dioxol-2-yl)-5-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] 3-(4-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 + 0.9928 99.28%
Caco-2 - 0.8397 83.97%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7741 77.41%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.7887 78.87%
OATP1B3 inhibitior - 0.4352 43.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9968 99.68%
P-glycoprotein inhibitior + 0.7838 78.38%
P-glycoprotein substrate + 0.6960 69.60%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition + 0.8312 83.12%
CYP2C9 inhibition - 0.6302 63.02%
CYP2C19 inhibition - 0.6147 61.47%
CYP2D6 inhibition - 0.9038 90.38%
CYP1A2 inhibition - 0.7060 70.60%
CYP2C8 inhibition + 0.8188 81.88%
CYP inhibitory promiscuity + 0.5289 52.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4265 42.65%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.6509 65.09%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7624 76.24%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6104 61.04%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6331 63.31%
Acute Oral Toxicity (c) I 0.4688 46.88%
Estrogen receptor binding + 0.8327 83.27%
Androgen receptor binding + 0.7852 78.52%
Thyroid receptor binding + 0.5564 55.64%
Glucocorticoid receptor binding + 0.7681 76.81%
Aromatase binding + 0.5563 55.63%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7851 78.51%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7337 73.37%
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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.47% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.41% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.61% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.59% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.35% 93.99%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.04% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.90% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.52% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.05% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.86% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.41% 92.62%
CHEMBL325 Q13547 Histone deacetylase 1 88.15% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.13% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.84% 94.08%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.44% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.58% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.50% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.22% 92.88%
CHEMBL4208 P20618 Proteasome component C5 82.95% 90.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.28% 97.05%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 82.13% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.89% 97.14%

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.
Zygogynum acsmithii

Cross-Links

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PubChem 74820601
LOTUS LTS0187467
wikiData Q105161457