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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-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 b55a5be2-6d95-42aa-b61d-2f1baf6a6e70
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-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)38(68)43(73)50(79-24)85-47-29(21-62)82-49(46(76)42(47)72)78-22-30-37(67)40(70)45(75)52(83-30)87-54(77)60-17-15-55(3,4)19-27(60)26-9-10-32-56(5)13-12-33(57(6,23-63)31(56)11-14-59(32,8)58(26,7)16-18-60)84-53-48(41(71)36(66)28(20-61)81-53)86-51-44(74)39(69)35(65)25(2)80-51/h9,24-25,27-53,61-76H,10-23H2,1-8H3
InChI Key NHWXLQPHNIUEFJ-UHFFFAOYSA-N
Popularity 2 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 [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-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 - 0.8779 87.79%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9157 91.57%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8950 89.50%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate - 0.6294 62.94%
CYP3A4 substrate + 0.7311 73.11%
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 + 0.7297 72.97%
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 - 0.8993 89.93%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7676 76.76%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8750 87.50%
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 - 0.8477 84.77%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.6093 60.93%
Glucocorticoid receptor binding + 0.7803 78.03%
Aromatase binding + 0.6768 67.68%
PPAR gamma + 0.8345 83.45%
Honey bee toxicity - 0.6688 66.88%
Biodegradation - 0.7500 75.00%
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 98.31% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.33% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.46% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.51% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.41% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.28% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.61% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.15% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.75% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.44% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.78% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.21% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.18% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.79% 96.90%
CHEMBL2581 P07339 Cathepsin D 80.78% 98.95%

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.
Hedera canariensis

Cross-Links

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PubChem 73813832
LOTUS LTS0138415
wikiData Q105179632