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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-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 d6bd72de-c831-4567-8b7f-159aa72d386e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 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-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC(=C)C4CCC(C)(C=C)OC5C(C(C(C(O5)C)O)O)O)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC(=C)C4CCC(C)(C=C)OC5C(C(C(C(O5)C)O)O)O)C)CO)O)O)O)O)O
InChI InChI=1S/C38H64O15/c1-9-37(7,53-34-31(47)28(44)25(41)19(4)49-34)14-12-20-17(2)10-11-22-36(5,6)23(13-15-38(20,22)8)51-35-32(29(45)26(42)21(16-39)50-35)52-33-30(46)27(43)24(40)18(3)48-33/h9,18-35,39-47H,1-2,10-16H2,3-8H3
InChI Key JZVYCVLKZZTVGS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O15
Molecular Weight 760.90 g/mol
Exact Mass 760.42452133 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.00
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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-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 - 0.8788 87.88%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7692 76.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior - 0.2989 29.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5065 50.65%
P-glycoprotein inhibitior + 0.7206 72.06%
P-glycoprotein substrate - 0.6549 65.49%
CYP3A4 substrate + 0.7141 71.41%
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 + 0.6657 66.57%
CYP inhibitory promiscuity - 0.9039 90.39%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7043 70.43%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9139 91.39%
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 + 0.8386 83.86%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7048 70.48%
skin sensitisation - 0.8848 88.48%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8666 86.66%
Acute Oral Toxicity (c) III 0.6898 68.98%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.6963 69.63%
Thyroid receptor binding - 0.5507 55.07%
Glucocorticoid receptor binding + 0.5782 57.82%
Aromatase binding + 0.6471 64.71%
PPAR gamma + 0.7041 70.41%
Honey bee toxicity - 0.6282 62.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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 98.58% 91.11%
CHEMBL1977 P11473 Vitamin D receptor 96.47% 99.43%
CHEMBL226 P30542 Adenosine A1 receptor 95.40% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.83% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.38% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.11% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.93% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.12% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 84.99% 91.49%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.97% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.51% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.85% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.53% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.27% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 82.15% 95.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.66% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.39% 92.94%
CHEMBL3589 P55263 Adenosine kinase 80.75% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.59% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.29% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.20% 95.89%

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 163020039
LOTUS LTS0162067
wikiData Q105137659