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methyl 5-[3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-(3-methylbut-1-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl]-4-methylpent-4-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 0487edad-01c0-47dc-bc95-f086574a42db
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
IUPAC Name methyl 5-[3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-(3-methylbut-1-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl]-4-methylpent-4-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H40O5/c1-18(2)7-11-23-20(9-10-22-6-5-13-31-22)17-32-26-16-25(28)21(15-24(23)26)14-19(3)8-12-27(29)30-4/h5-7,11,13-14,18,20-21,23-26,28H,8-10,12,15-17H2,1-4H3
InChI Key VKEAXIMFNWQZFA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O5
Molecular Weight 444.60 g/mol
Exact Mass 444.28757437 g/mol
Topological Polar Surface Area (TPSA) 68.90 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-[3-[2-(furan-2-yl)ethyl]-7-hydroxy-4-(3-methylbut-1-enyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-6-yl]-4-methylpent-4-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.6059 60.59%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8304 83.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8516 85.16%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9684 96.84%
P-glycoprotein inhibitior + 0.7565 75.65%
P-glycoprotein substrate + 0.7076 70.76%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate - 0.8209 82.09%
CYP2D6 substrate - 0.8272 82.72%
CYP3A4 inhibition + 0.7179 71.79%
CYP2C9 inhibition - 0.6747 67.47%
CYP2C19 inhibition - 0.6817 68.17%
CYP2D6 inhibition - 0.7881 78.81%
CYP1A2 inhibition - 0.5200 52.00%
CYP2C8 inhibition + 0.5863 58.63%
CYP inhibitory promiscuity - 0.7966 79.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6664 66.64%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9732 97.32%
Skin irritation - 0.7476 74.76%
Skin corrosion - 0.9617 96.17%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7428 74.28%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5447 54.47%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7515 75.15%
Acute Oral Toxicity (c) I 0.4864 48.64%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.5474 54.74%
Thyroid receptor binding + 0.5501 55.01%
Glucocorticoid receptor binding + 0.6713 67.13%
Aromatase binding - 0.6002 60.02%
PPAR gamma + 0.6000 60.00%
Honey bee toxicity - 0.6043 60.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9865 98.65%

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 99.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.99% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.88% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.01% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.47% 89.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.31% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 89.97% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 89.22% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.25% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.90% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.95% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.88% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.36% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.16% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.76% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.70% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.65% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.41% 83.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.34% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.30% 97.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.58% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.70% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.37% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.23% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.61% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815145
LOTUS LTS0031435
wikiData Q104199537