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(6,7-Dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl)methyl hexadecanoate

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 902d6be4-8090-47d7-a456-5f6748be84f9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name (6,7-dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl)methyl hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(CC(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)CCCCCCCCCCC)C)C(=C)C
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(CC(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)CCCCCCCCCCC)C)C(=C)C
InChI InChI=1S/C48H78O9/c1-7-9-11-13-15-17-18-19-20-21-23-25-27-29-38(49)53-33-45-42(54-45)39-41-44(34(3)4)32-36(6)48(39,37-31-35(5)40(50)47(37,52)43(45)51)57-46(55-41,56-44)30-28-26-24-22-16-14-12-10-8-2/h31,36-37,39,41-43,51-52H,3,7-30,32-33H2,1-2,4-6H3
InChI Key YAOIPFIERXDZGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O9
Molecular Weight 799.10 g/mol
Exact Mass 798.56458406 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 12.90
Atomic LogP (AlogP) 10.13
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6,7-Dihydroxy-4,18-dimethyl-5-oxo-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl)methyl hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9521 95.21%
Caco-2 - 0.8378 83.78%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8278 82.78%
OATP1B3 inhibitior + 0.9117 91.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9730 97.30%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.6470 64.70%
CYP3A4 substrate + 0.7065 70.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.5168 51.68%
CYP2C9 inhibition - 0.6830 68.30%
CYP2C19 inhibition - 0.7438 74.38%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.7258 72.58%
CYP2C8 inhibition + 0.6417 64.17%
CYP inhibitory promiscuity - 0.8349 83.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5898 58.98%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.5562 55.62%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7193 71.93%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6159 61.59%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5455 54.55%
Acute Oral Toxicity (c) III 0.4553 45.53%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7246 72.46%
Thyroid receptor binding - 0.5398 53.98%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.6502 65.02%
Honey bee toxicity - 0.7895 78.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7353 73.53%
Fish aquatic toxicity + 0.9973 99.73%

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 98.37% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 98.06% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 97.80% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.51% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.50% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 89.31% 92.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.53% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.38% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.23% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.69% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.51% 91.49%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.76% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.67% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.77% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 82.36% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.20% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.13% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.71% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.62% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.22% 92.32%

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.
Neoboutonia mannii

Cross-Links

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PubChem 73802325
LOTUS LTS0150170
wikiData Q105345473