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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] 2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-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 37ab3a8f-96e7-42c0-80ab-922c1c5b2104
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
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] 2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6(C(=CC=C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)C4CC(C(=O)C5)(C)C)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)C45CCC6(C(=CC=C7C6(CCC8C7(CCC(=O)C8(C)C)C)C)C4CC(C(=O)C5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C48H72O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9-10,21,23-26,30-41,49,52-59H,11-20H2,1-8H3
InChI Key HQHPGJDVUZNSTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72O18
Molecular Weight 937.10 g/mol
Exact Mass 936.47186544 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

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] 2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-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 + 0.7181 71.81%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9409 94.09%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.5490 54.90%
CYP3A4 substrate + 0.7262 72.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8827 88.27%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7190 71.90%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7228 72.28%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8246 82.46%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8659 86.59%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8122 81.22%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding + 0.5134 51.34%
Glucocorticoid receptor binding + 0.7672 76.72%
Aromatase binding + 0.6340 63.40%
PPAR gamma + 0.8071 80.71%
Honey bee toxicity - 0.6002 60.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.98% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.05% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.36% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.11% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.43% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.76% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.39% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.23% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.00% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.54% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.21% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.63% 93.04%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.67% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.96% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.32% 91.24%

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.
Tetrapanax papyrifer

Cross-Links

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PubChem 85254945
LOTUS LTS0274773
wikiData Q105032244