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2-[10-[5-[5-(5-Hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-(3-methyl-6-oxooxan-2-yl)dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one

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 cbb33ea3-2c29-4490-816a-a66953ea96a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[10-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-(3-methyl-6-oxooxan-2-yl)dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one
SMILES (Canonical) CC1CCC(=O)OC1C(C)C(CC=C(C)C=C(C)CC(C)C=CC2C(C=CC(=O)O2)C)OC3CCC(C(O3)C)OC4CCC(C(O4)C)OC5CCC(C(O5)C)O
SMILES (Isomeric) CC1CCC(=O)OC1C(C)C(CC=C(C)C=C(C)CC(C)C=CC2C(C=CC(=O)O2)C)OC3CCC(C(O3)C)OC4CCC(C(O4)C)OC5CCC(C(O5)C)O
InChI InChI=1S/C45H70O11/c1-26(10-15-36-29(4)12-19-40(47)52-36)24-28(3)25-27(2)11-16-37(31(6)45-30(5)13-20-41(48)56-45)53-43-22-17-39(33(8)50-43)55-44-23-18-38(34(9)51-44)54-42-21-14-35(46)32(7)49-42/h10-12,15,19,25-26,29-39,42-46H,13-14,16-18,20-24H2,1-9H3
InChI Key CUIIPEFEUZOWRS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H70O11
Molecular Weight 787.00 g/mol
Exact Mass 786.49181304 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.04
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[10-[5-[5-(5-Hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-(3-methyl-6-oxooxan-2-yl)dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9380 93.80%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7909 79.09%
OATP2B1 inhibitior - 0.8641 86.41%
OATP1B1 inhibitior + 0.8344 83.44%
OATP1B3 inhibitior + 0.8322 83.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.7726 77.26%
P-glycoprotein substrate + 0.6463 64.63%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9057 90.57%
CYP3A4 inhibition - 0.8461 84.61%
CYP2C9 inhibition - 0.9331 93.31%
CYP2C19 inhibition - 0.8841 88.41%
CYP2D6 inhibition - 0.9419 94.19%
CYP1A2 inhibition - 0.9299 92.99%
CYP2C8 inhibition + 0.6059 60.59%
CYP inhibitory promiscuity - 0.9548 95.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Non-required 0.7046 70.46%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.5800 58.00%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7802 78.02%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6667 66.67%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7412 74.12%
Acute Oral Toxicity (c) III 0.5839 58.39%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.6560 65.60%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.5943 59.43%
PPAR gamma + 0.7698 76.98%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9291 92.91%

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 99.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.39% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.99% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.44% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.51% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 88.92% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.53% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.23% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.28% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.98% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.85% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.57% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.46% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.03% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.02% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.97% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.15% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.85% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.47% 96.00%

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 162989653
LOTUS LTS0014906
wikiData Q103818047