PlantaeDB Logo
Login Sign-up

(1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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

Top
Internal ID 33a97344-5a0d-4789-a1af-581d1de61e55
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C34H45NO8/c1-20(15-26-19-40-24(5)35-26)9-7-10-22(3)33(39)23(4)28-18-29(36)34(6)30(43-34)14-13-21(2)27-16-25(17-32(38)41-27)11-8-12-31(37)42-28/h7-10,12-15,19,21,23,25,27-30,33,36,39H,11,16-18H2,1-6H3/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1
InChI Key YYOFGNLECBTAMN-RSIKLJMGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H45NO8
Molecular Weight 595.70 g/mol
Exact Mass 595.31451739 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9288 92.88%
Caco-2 - 0.8223 82.23%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4935 49.35%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8059 80.59%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9369 93.69%
P-glycoprotein inhibitior + 0.8160 81.60%
P-glycoprotein substrate + 0.7626 76.26%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8819 88.19%
CYP3A4 inhibition - 0.9132 91.32%
CYP2C9 inhibition - 0.8558 85.58%
CYP2C19 inhibition - 0.8451 84.51%
CYP2D6 inhibition - 0.9165 91.65%
CYP1A2 inhibition - 0.7716 77.16%
CYP2C8 inhibition + 0.7492 74.92%
CYP inhibitory promiscuity - 0.9171 91.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5043 50.43%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9340 93.40%
Skin irritation - 0.7164 71.64%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6899 68.99%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5596 55.96%
skin sensitisation - 0.8044 80.44%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5557 55.57%
Acute Oral Toxicity (c) III 0.3862 38.62%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding + 0.6384 63.84%
Thyroid receptor binding + 0.6215 62.15%
Glucocorticoid receptor binding + 0.7988 79.88%
Aromatase binding + 0.5991 59.91%
PPAR gamma + 0.7490 74.90%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6548 65.48%

Targets

Top

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 98.91% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.83% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.22% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 91.37% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 90.88% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.61% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.17% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.13% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.82% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.70% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.69% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.13% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.66% 85.11%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.36% 97.56%
CHEMBL230 P35354 Cyclooxygenase-2 84.82% 89.63%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.37% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.90% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.85% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.27% 93.40%

Plants that contains it

Top
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

Top
PubChem 23259245
LOTUS LTS0005796
wikiData Q105368810