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[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 2ed5fb23-aa1a-4bb6-963e-5380a1234a00
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI InChI=1S/C42H68O15/c1-19-9-12-42(37(53)57-36-33(51)31(49)29(47)24(56-36)17-54-35-32(50)30(48)28(46)23(16-43)55-35)14-13-40(5)21(27(42)20(19)2)7-8-26-38(3)15-22(45)34(52)39(4,18-44)25(38)10-11-41(26,40)6/h7,19-20,22-36,43-52H,8-18H2,1-6H3
InChI Key QRECZCMVJKJLJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O15
Molecular Weight 813.00 g/mol
Exact Mass 812.45582146 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 + 0.7336 73.36%
Caco-2 - 0.8897 88.97%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8791 87.91%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.4869 48.69%
P-glycoprotein inhibitior + 0.7291 72.91%
P-glycoprotein substrate - 0.5836 58.36%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.7043 70.43%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7254 72.54%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.5881 58.81%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.7560 75.60%
Thyroid receptor binding - 0.6091 60.91%
Glucocorticoid receptor binding + 0.6463 64.63%
Aromatase binding + 0.6474 64.74%
PPAR gamma + 0.7427 74.27%
Honey bee toxicity - 0.7282 72.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9206 92.06%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.02% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.87% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.26% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.21% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 87.11% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.49% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.38% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.85% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 84.46% 92.50%
CHEMBL2581 P07339 Cathepsin D 84.18% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.09% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.29% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 81.00% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.72% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.60% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.26% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.12% 89.05%

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.
Centella asiatica

Cross-Links

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PubChem 162965933
LOTUS LTS0233754
wikiData Q105144623