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[6-[[(1R,2E,7R,8E,10R,12R,13S,17R)-13-[(2R,4R,5S,6S)-6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl]-17-hydroxy-2,10,12,20-tetramethyl-15-oxo-21-oxabicyclo[15.3.1]henicosa-2,8,19-trien-7-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

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 cdf34020-146c-4fae-943e-12c533ec037a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [6-[[(1R,2E,7R,8E,10R,12R,13S,17R)-13-[(2R,4R,5S,6S)-6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl]-17-hydroxy-2,10,12,20-tetramethyl-15-oxo-21-oxabicyclo[15.3.1]henicosa-2,8,19-trien-7-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H71NO10/c1-10-34(36(46)11-2)39(47)30(8)21-29(7)35-22-32(45)24-43(50)19-18-27(5)41(54-43)26(4)14-12-13-15-33(17-16-25(3)20-28(35)6)52-38-23-37(53-42(44)49)40(48)31(9)51-38/h14,16-18,25,28-31,33-35,37-41,47-48,50H,10-13,15,19-24H2,1-9H3,(H2,44,49)/b17-16+,26-14+/t25-,28+,29+,30+,31?,33+,34+,35-,37?,38?,39-,40?,41+,43+/m0/s1
InChI Key ZZGDVURGRNUESK-GWVLBNBSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H71NO10
Molecular Weight 762.00 g/mol
Exact Mass 761.50779746 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[(1R,2E,7R,8E,10R,12R,13S,17R)-13-[(2R,4R,5S,6S)-6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl]-17-hydroxy-2,10,12,20-tetramethyl-15-oxo-21-oxabicyclo[15.3.1]henicosa-2,8,19-trien-7-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9040 90.40%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5649 56.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7748 77.48%
P-glycoprotein substrate + 0.8023 80.23%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition + 0.5073 50.73%
CYP2C9 inhibition - 0.8338 83.38%
CYP2C19 inhibition - 0.7584 75.84%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.8172 81.72%
CYP2C8 inhibition + 0.7427 74.27%
CYP inhibitory promiscuity - 0.8826 88.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5317 53.17%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.6911 69.11%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.6124 61.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7422 74.22%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5488 54.88%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9102 91.02%
Acute Oral Toxicity (c) III 0.5518 55.18%
Estrogen receptor binding + 0.8355 83.55%
Androgen receptor binding + 0.6520 65.20%
Thyroid receptor binding + 0.5285 52.85%
Glucocorticoid receptor binding + 0.7963 79.63%
Aromatase binding + 0.6142 61.42%
PPAR gamma + 0.7860 78.60%
Honey bee toxicity - 0.6937 69.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9786 97.86%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.90% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.56% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.43% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.03% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.65% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.22% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.63% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.73% 93.03%
CHEMBL4208 P20618 Proteasome component C5 86.73% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.31% 90.71%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.18% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.38% 83.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.37% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.11% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.48% 100.00%
CHEMBL3837 P07711 Cathepsin L 82.60% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.61% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.29% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.65% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.47% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.21% 98.03%

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 163193824
LOTUS LTS0125457
wikiData Q105386788