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10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-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 5231f7c2-8f3a-4f86-a5f8-40f01438fe37
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C48H76O20/c1-20-9-14-47(43(62)68-40-37(59)34(56)31(53)24(18-50)64-40)15-16-48(42(60)61)22(29(47)21(20)2)7-8-27-45(5)12-11-28(44(3,4)26(45)10-13-46(27,48)6)66-41-38(35(57)32(54)25(19-51)65-41)67-39-36(58)33(55)30(52)23(17-49)63-39/h7,20-21,23-41,49-59H,8-19H2,1-6H3,(H,60,61)
InChI Key WMCSEVMBVSREMX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.94
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-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 + 0.7181 71.81%
Caco-2 - 0.8865 88.65%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7564 75.64%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.6965 69.65%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate - 0.7229 72.29%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
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 + 0.7009 70.09%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6999 69.99%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8584 85.84%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8702 87.02%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7987 79.87%
Androgen receptor binding + 0.7484 74.84%
Thyroid receptor binding - 0.5585 55.85%
Glucocorticoid receptor binding + 0.7192 71.92%
Aromatase binding + 0.6007 60.07%
PPAR gamma + 0.7958 79.58%
Honey bee toxicity - 0.6835 68.35%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5805 58.05%
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 97.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.73% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.66% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.92% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 86.63% 92.50%
CHEMBL2581 P07339 Cathepsin D 86.12% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.40% 96.21%
CHEMBL5028 O14672 ADAM10 81.98% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.65% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.28% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.65% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.23% 93.00%

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.
Adina rubella

Cross-Links

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PubChem 162890430
LOTUS LTS0225130
wikiData Q105308475