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[12-(7,9-Dihydroxy-4,6-dimethyldec-4-en-2-yl)-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] 11,13-dihydroxy-4,6,8-trimethylpentadeca-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 1ae79c80-ec65-4d0d-8526-d6c866228ad7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [12-(7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl)-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] 11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H70O8/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/h15-17,20-22,24,33-41,44-47H,11-14,18-19,23,25-27H2,1-10H3
InChI Key VOCMPGXMAVRLMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O8
Molecular Weight 715.00 g/mol
Exact Mass 714.50706919 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.40
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-(7,9-Dihydroxy-4,6-dimethyldec-4-en-2-yl)-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] 11,13-dihydroxy-4,6,8-trimethylpentadeca-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 - 0.8539 85.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6619 66.19%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior + 0.9539 95.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.7686 76.86%
P-glycoprotein substrate + 0.7125 71.25%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9005 90.05%
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 + 0.7007 70.07%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.7259 72.59%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.5648 56.48%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7905 79.05%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6056 60.56%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7258 72.58%
Acute Oral Toxicity (c) III 0.4119 41.19%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.6522 65.22%
Thyroid receptor binding - 0.4921 49.21%
Glucocorticoid receptor binding + 0.7433 74.33%
Aromatase binding + 0.5387 53.87%
PPAR gamma + 0.7258 72.58%
Honey bee toxicity - 0.7121 71.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5289 52.89%
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 99.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.76% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.79% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.97% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.86% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.76% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.57% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.30% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.86% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.38% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.70% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.39% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.25% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.74% 94.73%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.48% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.18% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.06% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.41% 90.17%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.91% 80.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.69% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.30% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.98% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.26% 95.89%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 80.95% 87.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.59% 96.38%

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 74426774
LOTUS LTS0066431
wikiData Q105290098