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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 87c63c00-7f7f-447e-b472-4010613dc882
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)O)O)CO)O)O)O
InChI InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3
InChI Key UPROOJBJZLZCGS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C58H92O25
Molecular Weight 1189.30 g/mol
Exact Mass 1188.59276842 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -1.99
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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114902-16-8

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7709 77.09%
Caco-2 - 0.8752 87.52%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8307 83.07%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.9077 90.77%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.5193 51.93%
CYP3A4 substrate + 0.7386 73.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7704 77.04%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7729 77.29%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.9558 95.58%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.7875 78.75%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding + 0.6044 60.44%
Glucocorticoid receptor binding + 0.7706 77.06%
Aromatase binding + 0.6758 67.58%
PPAR gamma + 0.8325 83.25%
Honey bee toxicity - 0.6330 63.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9697 96.97%

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 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.24% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.56% 86.33%
CHEMBL233 P35372 Mu opioid receptor 90.91% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL5028 O14672 ADAM10 87.01% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 85.58% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.40% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.87% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.43% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.68% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.04% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.72% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.42% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 81.58% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 81.12% 95.93%

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.
Eleutherococcus senticosus

Cross-Links

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PubChem 14036542
LOTUS LTS0106681
wikiData Q105276960