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(E)-N-[(2E,6Z,8Z,11S)-11-[4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydroisochromen-3-yl]propyl]-1,3-oxazol-2-yl]dodeca-2,6,8-trienyl]-3-methoxy-N-methylbut-2-enamide

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 eff02ad0-da2f-489e-bcbd-53010575df39
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (E)-N-[(2E,6Z,8Z,11S)-11-[4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydroisochromen-3-yl]propyl]-1,3-oxazol-2-yl]dodeca-2,6,8-trienyl]-3-methoxy-N-methylbut-2-enamide
SMILES (Canonical) CC1=C(C2=C(C=C1)C(C(OC2=O)C(C)CC3=COC(=N3)C(C)CC=CC=CCCC=CCN(C)C(=O)C=C(C)OC)O)O
SMILES (Isomeric) CC1=C(C2=C(C=C1)[C@H]([C@@H](OC2=O)[C@@H](C)CC3=COC(=N3)[C@@H](C)C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)/OC)O)O
InChI InChI=1S/C34H44N2O7/c1-22-16-17-27-29(30(22)38)34(40)43-32(31(27)39)24(3)19-26-21-42-33(35-26)23(2)15-13-11-9-7-8-10-12-14-18-36(5)28(37)20-25(4)41-6/h7,9,11-14,16-17,20-21,23-24,31-32,38-39H,8,10,15,18-19H2,1-6H3/b9-7-,13-11-,14-12+,25-20+/t23-,24-,31+,32-/m0/s1
InChI Key YIAOKSMOIJEDIZ-DSELDYFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H44N2O7
Molecular Weight 592.70 g/mol
Exact Mass 592.31485175 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.09
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-N-[(2E,6Z,8Z,11S)-11-[4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydroisochromen-3-yl]propyl]-1,3-oxazol-2-yl]dodeca-2,6,8-trienyl]-3-methoxy-N-methylbut-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6189 61.89%
Caco-2 - 0.8046 80.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7379 73.79%
OATP2B1 inhibitior + 0.5711 57.11%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior + 0.9039 90.39%
MATE1 inhibitior - 0.8023 80.23%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.8354 83.54%
P-glycoprotein substrate + 0.6945 69.45%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate + 0.6038 60.38%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition - 0.7082 70.82%
CYP2C9 inhibition - 0.8528 85.28%
CYP2C19 inhibition - 0.8333 83.33%
CYP2D6 inhibition - 0.9132 91.32%
CYP1A2 inhibition - 0.8077 80.77%
CYP2C8 inhibition + 0.6870 68.70%
CYP inhibitory promiscuity - 0.5591 55.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5175 51.75%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9371 93.71%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7942 79.42%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6335 63.35%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6513 65.13%
Acute Oral Toxicity (c) III 0.6948 69.48%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.5528 55.28%
Glucocorticoid receptor binding + 0.7859 78.59%
Aromatase binding + 0.5775 57.75%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.7239 72.39%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9475 94.75%

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
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.94% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.66% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.98% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.77% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.51% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.86% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.83% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.35% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.05% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.70% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.16% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.22% 96.90%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.07% 93.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.75% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.57% 96.09%
CHEMBL5028 O14672 ADAM10 81.25% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.03% 96.39%

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 163187925
LOTUS LTS0087423
wikiData Q104665459