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(2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3S)-3-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 aa855775-a9e1-4154-a022-30258a0b2f30
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3S)-3-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(CO3)O)O)O)CCC=C2C)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)CCC=C2C)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O
InChI InChI=1S/C43H72O18/c1-10-41(7,61-37-31(50)28(47)23(44)17-54-37)14-15-42(8)19(3)16-25(43(9)18(2)12-11-13-24(42)43)58-40-36(60-39-33(52)30(49)27(46)21(5)56-39)34(53)35(22(6)57-40)59-38-32(51)29(48)26(45)20(4)55-38/h10,12,19-40,44-53H,1,11,13-17H2,2-9H3/t19-,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41-,42+,43+/m1/s1
InChI Key HTDSQTFOZGOGLV-CVTZNZNTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O18
Molecular Weight 877.00 g/mol
Exact Mass 876.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.51
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R,6R)-2-[(2S,3R,4R,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3S)-3-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 + 0.6948 69.48%
Caco-2 - 0.8846 88.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6789 67.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8477 84.77%
OATP1B3 inhibitior + 0.8518 85.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7785 77.85%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.5787 57.87%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.8920 89.20%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8497 84.97%
CYP2D6 inhibition - 0.9460 94.60%
CYP1A2 inhibition - 0.8545 85.45%
CYP2C8 inhibition + 0.7173 71.73%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6946 69.46%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9090 90.90%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7982 79.82%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8671 86.71%
Acute Oral Toxicity (c) III 0.4348 43.48%
Estrogen receptor binding + 0.7834 78.34%
Androgen receptor binding + 0.6617 66.17%
Thyroid receptor binding - 0.5231 52.31%
Glucocorticoid receptor binding + 0.6315 63.15%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.7428 74.28%
Honey bee toxicity - 0.6127 61.27%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9713 97.13%

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 98.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.75% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.25% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.30% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.95% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.81% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.72% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.23% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.36% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.46% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.32% 90.24%
CHEMBL226 P30542 Adenosine A1 receptor 82.29% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.32% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.27% 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.
Hymenophyllum nephrophyllum

Cross-Links

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PubChem 10079365
LOTUS LTS0203514
wikiData Q105033381