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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-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-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 28aea98b-997c-472d-ae8e-cb124c3494cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
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-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4=C6C=CC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)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)C45CCC(CC4=C6C=CC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C60H96O26/c1-24-34(63)38(67)43(72)50(78-24)84-47-29(22-62)81-49(46(75)42(47)71)77-23-30-37(66)40(69)45(74)52(82-30)86-54(76)60-18-16-55(3,4)20-27(60)26-10-11-32-57(7)14-13-33(56(5,6)31(57)12-15-59(32,9)58(26,8)17-19-60)83-53-48(41(70)36(65)28(21-61)80-53)85-51-44(73)39(68)35(64)25(2)79-51/h10-11,24-25,28-53,61-75H,12-23H2,1-9H3
InChI Key NZVVBUNHUDYFOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H96O26
Molecular Weight 1233.40 g/mol
Exact Mass 1232.61898316 g/mol
Topological Polar Surface Area (TPSA) 413.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.24
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 13

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] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-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 + 0.7499 74.99%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8003 80.03%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.9196 91.96%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate - 0.5137 51.37%
CYP3A4 substrate + 0.7393 73.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7202 72.02%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7436 74.36%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7499 74.99%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8626 86.26%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.6283 62.83%
Glucocorticoid receptor binding + 0.7881 78.81%
Aromatase binding + 0.6767 67.67%
PPAR gamma + 0.8232 82.32%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9603 96.03%

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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.75% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.62% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.07% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.11% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.91% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.81% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.93% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.34% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.88% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.02% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 80.73% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 80.50% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.47% 92.50%

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.
Oreopanax guatemalensis

Cross-Links

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PubChem 163061182
LOTUS LTS0131400
wikiData Q105188484