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2,3,12-Trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-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 62a4ba2a-6d88-4b67-b4be-bff748f1e4ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC)O)O)O
InChI InChI=1S/C37H58O12/c1-18-10-13-37(31(45)49-29-26(41)25(40)24(39)21(48-29)17-47-7)15-14-33(3)19(27(37)36(18,6)46)8-9-22-32(2)16-20(38)28(42)35(5,30(43)44)23(32)11-12-34(22,33)4/h8,18,20-29,38-42,46H,9-17H2,1-7H3,(H,43,44)
InChI Key XEUKDBBIRQPYCL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O12
Molecular Weight 694.80 g/mol
Exact Mass 694.39282728 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,12-Trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-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 + 0.8667 86.67%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8250 82.50%
OATP2B1 inhibitior - 0.8669 86.69%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.8795 87.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6564 65.64%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate - 0.5355 53.55%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8042 80.42%
CYP2C9 inhibition - 0.8966 89.66%
CYP2C19 inhibition - 0.8942 89.42%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.8516 85.16%
CYP2C8 inhibition + 0.6402 64.02%
CYP inhibitory promiscuity - 0.9787 97.87%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6837 68.37%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.5589 55.89%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.8270 82.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4677 46.77%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8951 89.51%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7857 78.57%
Acute Oral Toxicity (c) III 0.5186 51.86%
Estrogen receptor binding + 0.6616 66.16%
Androgen receptor binding + 0.7433 74.33%
Thyroid receptor binding - 0.5524 55.24%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.6414 64.14%
PPAR gamma + 0.6863 68.63%
Honey bee toxicity - 0.7906 79.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9441 94.41%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.39% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.62% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.38% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.83% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.35% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 88.29% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.75% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.65% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.03% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.44% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.61% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.93% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.67% 91.07%

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.
Rubus pileatus

Cross-Links

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PubChem 163044983
LOTUS LTS0253584
wikiData Q105326660