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Methyl 2-[2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

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 4bb7ce24-e1b5-4dcd-ab4d-f503c09f2652
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name methyl 2-[2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate
SMILES (Canonical) CC1C=CC2C(O2)(C(CC(OC(=O)C=CCC(CC1O)CC(=O)OC)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)O)O)C
SMILES (Isomeric) CC1C=CC2C(O2)(C(CC(OC(=O)C=CCC(CC1O)CC(=O)OC)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)O)O)C
InChI InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(41)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-33(40)42-7)12-9-13-32(39)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38,41H,12,17-19H2,1-7H3
InChI Key SYVYSCPBRIHWQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49NO9
Molecular Weight 627.80 g/mol
Exact Mass 627.34073214 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[2,12-dihydroxy-4-[3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9121 91.21%
Caco-2 - 0.8329 83.29%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3570 35.70%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8065 80.65%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9678 96.78%
P-glycoprotein inhibitior + 0.7978 79.78%
P-glycoprotein substrate + 0.7741 77.41%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8880 88.80%
CYP3A4 inhibition - 0.8932 89.32%
CYP2C9 inhibition - 0.8330 83.30%
CYP2C19 inhibition - 0.8371 83.71%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.7767 77.67%
CYP2C8 inhibition + 0.7488 74.88%
CYP inhibitory promiscuity - 0.8250 82.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4537 45.37%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7473 74.73%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7054 70.54%
Micronuclear + 0.6359 63.59%
Hepatotoxicity + 0.5980 59.80%
skin sensitisation - 0.8134 81.34%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7813 78.13%
Acute Oral Toxicity (c) III 0.4488 44.88%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.6512 65.12%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.7883 78.83%
Aromatase binding + 0.5938 59.38%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.7166 71.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5573 55.73%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.83% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.91% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.61% 91.07%
CHEMBL230 P35354 Cyclooxygenase-2 93.79% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.12% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.26% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.06% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.66% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.05% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.97% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.87% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.63% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.36% 91.24%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.11% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.65% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.01% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.53% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 83.31% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.56% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.47% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.24% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.14% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.74% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 81.74% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.10% 97.09%
CHEMBL2581 P07339 Cathepsin D 80.60% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.27% 96.77%

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.
There are no matching plants.

Cross-Links

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PubChem 73238046
LOTUS LTS0089127
wikiData Q105263820