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10-Hydroxy-8-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0~3,5~.0~11,13~]henicos-14-ene-6,19-dione

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 55fcdef3-1fc4-4df8-9970-70c284d72301
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 10-hydroxy-8-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3
InChI Key OWPCHSCAPHNHAV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H47NO9
Molecular Weight 625.70 g/mol
Exact Mass 625.32508208 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-Hydroxy-8-[3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0~3,5~.0~11,13~]henicos-14-ene-6,19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9636 96.36%
Caco-2 - 0.8269 82.69%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4803 48.03%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.8046 80.46%
P-glycoprotein substrate + 0.7361 73.61%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 0.8182 81.82%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.8598 85.98%
CYP2C9 inhibition - 0.8831 88.31%
CYP2C19 inhibition - 0.8680 86.80%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.7506 75.06%
CYP2C8 inhibition + 0.7324 73.24%
CYP inhibitory promiscuity - 0.9115 91.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5254 52.54%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9310 93.10%
Skin irritation - 0.7437 74.37%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6873 68.73%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6449 64.49%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4856 48.56%
Acute Oral Toxicity (c) III 0.4772 47.72%
Estrogen receptor binding + 0.8176 81.76%
Androgen receptor binding + 0.6617 66.17%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.7948 79.48%
Aromatase binding + 0.6277 62.77%
PPAR gamma + 0.7690 76.90%
Honey bee toxicity - 0.6823 68.23%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.4931 49.31%

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 96.81% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.03% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 95.56% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 94.68% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.07% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.65% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.19% 93.10%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.68% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.60% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 89.18% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.28% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.36% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.96% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.52% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.77% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.56% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.64% 97.33%
CHEMBL2581 P07339 Cathepsin D 82.39% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.21% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.22% 90.08%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.99% 93.65%

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 615942
LOTUS LTS0072273
wikiData Q104193880