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2-[2-[2-[[1,1,4a-trimethyl-6-methylidene-5-[3-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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 95859b81-a49b-4b4f-9772-331a2a55750d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[2-[2-[[1,1,4a-trimethyl-6-methylidene-5-[3-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC(=C)C5CCC(C)(C=C)OC6C(C(C(C(O6)C)O)O)O)C)CO)O)O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC(=C)C5CCC(C)(C=C)OC6C(C(C(C(O6)C)O)O)O)C)CO)O)O)C)O)O)O)O
InChI InChI=1S/C44H74O19/c1-10-43(8,63-40-34(54)31(51)27(47)20(4)58-40)15-13-22-18(2)11-12-24-42(6,7)25(14-16-44(22,24)9)60-41-37(32(52)29(49)23(17-45)59-41)62-39-35(55)36(28(48)21(5)57-39)61-38-33(53)30(50)26(46)19(3)56-38/h10,19-41,45-55H,1-2,11-17H2,3-9H3
InChI Key QWZXLOKOPOSEED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O19
Molecular Weight 907.00 g/mol
Exact Mass 906.48243013 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.15
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2-[[1,1,4a-trimethyl-6-methylidene-5-[3-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6594 65.94%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7692 76.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8270 82.70%
OATP1B3 inhibitior - 0.2989 29.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8150 81.50%
P-glycoprotein inhibitior + 0.7397 73.97%
P-glycoprotein substrate - 0.6009 60.09%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8906 89.06%
CYP2C9 inhibition - 0.8002 80.02%
CYP2C19 inhibition - 0.8348 83.48%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.8089 80.89%
CYP2C8 inhibition + 0.6936 69.36%
CYP inhibitory promiscuity - 0.9039 90.39%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7043 70.43%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.6218 62.18%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8272 82.72%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6798 67.98%
skin sensitisation - 0.8848 88.48%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8891 88.91%
Acute Oral Toxicity (c) III 0.6898 68.98%
Estrogen receptor binding + 0.7660 76.60%
Androgen receptor binding + 0.6972 69.72%
Thyroid receptor binding - 0.5175 51.75%
Glucocorticoid receptor binding + 0.7059 70.59%
Aromatase binding + 0.6549 65.49%
PPAR gamma + 0.7685 76.85%
Honey bee toxicity - 0.6339 63.39%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9745 97.45%

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 98.64% 91.11%
CHEMBL1977 P11473 Vitamin D receptor 96.47% 99.43%
CHEMBL226 P30542 Adenosine A1 receptor 95.01% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.63% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.90% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.11% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.66% 95.89%
CHEMBL2581 P07339 Cathepsin D 86.25% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.29% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.19% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.07% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 83.05% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.92% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.85% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.53% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.87% 95.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.59% 97.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.28% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.20% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.19% 100.00%

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.
Diplopterygium glaucum

Cross-Links

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PubChem 162878227
LOTUS LTS0217425
wikiData Q105229485