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(1R,2R,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-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 54d9ee44-c2a4-47ec-aa42-238d23acb045
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,2R,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione
SMILES (Canonical) CC1C=CC2C(O2)(C(CC(OC(=O)C=CCC3CC1OC(=O)C3)C(C)C(C(=CC=CC(=CC4=COC(=N4)C)C)C)OC)O)C
SMILES (Isomeric) C[C@@H]1C=C[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)/C=C/C[C@@H]3C[C@H]1OC(=O)C3)[C@H](C)[C@H](/C(=C/C=C/C(=C/C4=COC(=N4)C)/C)/C)OC)O)C
InChI InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14?,21-16+,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1
InChI Key HZCHLCHTTHJHIL-ZIVAJGJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H47NO8
Molecular Weight 609.70 g/mol
Exact Mass 609.33016746 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 9
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 (1R,2R,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-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 - 0.8218 82.18%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4803 48.03%
OATP2B1 inhibitior + 0.5658 56.58%
OATP1B1 inhibitior + 0.8045 80.45%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9635 96.35%
P-glycoprotein inhibitior + 0.8419 84.19%
P-glycoprotein substrate + 0.7627 76.27%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8819 88.19%
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 + 0.7512 75.12%
CYP inhibitory promiscuity - 0.9115 91.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5254 52.54%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9331 93.31%
Skin irritation - 0.7437 74.37%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7455 74.55%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5870 58.70%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5211 52.11%
Acute Oral Toxicity (c) III 0.4772 47.72%
Estrogen receptor binding + 0.8196 81.96%
Androgen receptor binding + 0.6401 64.01%
Thyroid receptor binding + 0.6142 61.42%
Glucocorticoid receptor binding + 0.8035 80.35%
Aromatase binding + 0.6224 62.24%
PPAR gamma + 0.7630 76.30%
Honey bee toxicity - 0.6836 68.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.50% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.06% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 93.74% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 92.78% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.29% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.90% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.15% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.97% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 89.06% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.89% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.34% 93.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.54% 97.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.14% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.73% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.70% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.58% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.44% 93.65%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.28% 97.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.10% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 81.97% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.76% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.27% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.64% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.32% 96.90%

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 139586645
LOTUS LTS0172662
wikiData Q77511103