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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 81412e1c-0212-4343-950e-a021fa7d0ba7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H98O27/c1-24-34(64)37(67)42(72)50(79-24)85-47-25(2)80-49(45(75)40(47)70)78-22-30-36(66)39(69)43(73)52(83-30)86-48-29(21-62)82-51(46(76)41(48)71)84-33-12-13-56(5)31(57(33,6)23-63)11-14-59(8)32(56)10-9-26-27-19-55(3,4)15-17-60(27,18-16-58(26,59)7)54(77)87-53-44(74)38(68)35(65)28(20-61)81-53/h9,24-25,27-53,61-76H,10-23H2,1-8H3
InChI Key XHEBKCFNBLKDGO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98O27
Molecular Weight 1251.40 g/mol
Exact Mass 1250.62954785 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.18
H-Bond Acceptor 27
H-Bond Donor 16
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 + 0.7499 74.99%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9033 90.33%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8923 89.23%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate - 0.5959 59.59%
CYP3A4 substrate + 0.7294 72.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.7243 72.43%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7941 79.41%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8304 83.04%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7800 78.00%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.6092 60.92%
Glucocorticoid receptor binding + 0.7612 76.12%
Aromatase binding + 0.6795 67.95%
PPAR gamma + 0.8237 82.37%
Honey bee toxicity - 0.6778 67.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5550 55.50%
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 98.38% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.65% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.43% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.20% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.82% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.93% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.09% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.63% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 82.50% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.18% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.95% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.86% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.79% 96.90%

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.
Trevesia sundaica

Cross-Links

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PubChem 85203721
LOTUS LTS0205735
wikiData Q105328044