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[(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,11R)-11-hydroxy-4,6,8-trimethyl-13-oxopentadeca-2,4,6,8-tetraenoate

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 d9de6a1a-9737-49a2-879d-88c2ca6adda3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,11R)-11-hydroxy-4,6,8-trimethyl-13-oxopentadeca-2,4,6,8-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H68O8/c1-11-37(45)27-38(46)18-15-28(2)21-31(5)22-29(3)17-20-43(49)50-40-13-12-14-42(48)51-41(19-16-30(4)23-34(40)8)35(9)25-32(6)24-33(7)39(47)26-36(10)44/h15-17,20-22,24,33-36,38-41,44,46-47H,11-14,18-19,23,25-27H2,1-10H3/b20-17+,28-15+,29-22+,30-16+,31-21+,32-24+/t33-,34+,35+,36-,38-,39-,40+,41-/m1/s1
InChI Key ZLTRKVJQLZPSSD-HPWHZWGRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O8
Molecular Weight 713.00 g/mol
Exact Mass 712.49141912 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 8.61
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,11R)-11-hydroxy-4,6,8-trimethyl-13-oxopentadeca-2,4,6,8-tetraenoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9351 93.51%
Caco-2 - 0.8475 84.75%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6619 66.19%
OATP2B1 inhibitior + 0.5647 56.47%
OATP1B1 inhibitior + 0.8475 84.75%
OATP1B3 inhibitior + 0.9539 95.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.7852 78.52%
P-glycoprotein substrate + 0.7155 71.55%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9000 90.00%
CYP3A4 inhibition + 0.8593 85.93%
CYP2C9 inhibition - 0.8679 86.79%
CYP2C19 inhibition - 0.5467 54.67%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.7856 78.56%
CYP2C8 inhibition + 0.7256 72.56%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.7259 72.59%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.5648 56.48%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8232 82.32%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6941 69.41%
Acute Oral Toxicity (c) III 0.4119 41.19%
Estrogen receptor binding + 0.8172 81.72%
Androgen receptor binding + 0.6546 65.46%
Thyroid receptor binding + 0.5211 52.11%
Glucocorticoid receptor binding + 0.7699 76.99%
Aromatase binding - 0.4879 48.79%
PPAR gamma + 0.7184 71.84%
Honey bee toxicity - 0.7101 71.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5111 51.11%
Fish aquatic toxicity + 0.9788 97.88%

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 99.18% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.94% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.99% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.10% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.87% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.09% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.32% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.56% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.08% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.85% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.46% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.72% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.18% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.12% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.05% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.99% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.79% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.99% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.54% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.15% 95.89%

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 45380219
LOTUS LTS0251543
wikiData Q105379164