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10-[3-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 27536829-9073-4145-be9a-eb4a8add2afe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H102O30/c1-24-36(69)39(72)43(76)54(85-24)91-47-29(19-64)86-55(44(77)40(47)73)92-49-31(88-51-41(74)37(70)27(66)21-82-51)23-84-53(46(49)79)93-50-45(78)48(90-52-42(75)38(71)28(67)22-83-52)30(20-65)87-56(50)89-35-12-13-60(6)32(59(35,4)5)11-14-62(8)33(60)10-9-25-26-17-58(2,3)34(68)18-63(26,57(80)81)16-15-61(25,62)7/h9,24,26-56,64-79H,10-23H2,1-8H3,(H,80,81)
InChI Key NRQNMKRDIXSFIK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O30
Molecular Weight 1339.50 g/mol
Exact Mass 1338.64559183 g/mol
Topological Polar Surface Area (TPSA) 472.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -3.91
H-Bond Acceptor 29
H-Bond Donor 17
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7393 73.93%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8913 89.13%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate - 0.5127 51.27%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7731 77.31%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7636 76.36%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9286 92.86%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7735 77.35%
Androgen receptor binding + 0.7444 74.44%
Thyroid receptor binding + 0.6092 60.92%
Glucocorticoid receptor binding + 0.7464 74.64%
Aromatase binding + 0.6673 66.73%
PPAR gamma + 0.8016 80.16%
Honey bee toxicity - 0.6454 64.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5305 53.05%
Fish aquatic toxicity + 0.9411 94.11%

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 97.93% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.94% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.48% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.27% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.46% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.78% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.30% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.68% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.44% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.22% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.09% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.94% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 82.28% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.14% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.05% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.81% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.36% 97.33%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%

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.
Gwilymia fissurata

Cross-Links

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PubChem 162935571
LOTUS LTS0091174
wikiData Q105184769