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[(2R,3R,4R,5R,6S)-3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

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 f5e470e6-4ba2-4c6a-9fe6-4e72dfcd74a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2R,3R,4R,5R,6S)-3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10+,20-14+,21-12+/t24-,25+,26+,27+,28-,29-/m0/s1
InChI Key SIBSUOICZHROMU-WKANXDSWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O8
Molecular Weight 536.70 g/mol
Exact Mass 536.33491849 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.92
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R,6S)-3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8378 83.78%
Caco-2 - 0.7524 75.24%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.9169 91.69%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.8897 88.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8928 89.28%
P-glycoprotein inhibitior + 0.7609 76.09%
P-glycoprotein substrate - 0.6990 69.90%
CYP3A4 substrate + 0.6648 66.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.8377 83.77%
CYP2C9 inhibition - 0.8039 80.39%
CYP2C19 inhibition - 0.8115 81.15%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.5733 57.33%
CYP2C8 inhibition + 0.6104 61.04%
CYP inhibitory promiscuity - 0.9277 92.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9256 92.56%
Skin irritation - 0.6057 60.57%
Skin corrosion - 0.9572 95.72%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3663 36.63%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6890 68.90%
skin sensitisation - 0.8144 81.44%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.6170 61.70%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6527 65.27%
Acute Oral Toxicity (c) III 0.6227 62.27%
Estrogen receptor binding + 0.6676 66.76%
Androgen receptor binding - 0.5549 55.49%
Thyroid receptor binding - 0.5521 55.21%
Glucocorticoid receptor binding + 0.6141 61.41%
Aromatase binding + 0.5781 57.81%
PPAR gamma + 0.5870 58.70%
Honey bee toxicity - 0.7681 76.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.63% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.37% 94.73%
CHEMBL2581 P07339 Cathepsin D 92.64% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.98% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 89.02% 92.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.77% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.20% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.59% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.21% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.19% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.16% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.92% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.80% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.67% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL5028 O14672 ADAM10 83.39% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.07% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.85% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.70% 97.47%
CHEMBL4208 P20618 Proteasome component C5 81.66% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.70% 96.95%

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 10482316
LOTUS LTS0101909
wikiData Q105253610