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3,12-Dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)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 2a3540e8-c949-4eb6-bb78-e4550c2ca17e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)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(CCC(C5(CO)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C36H56O12/c1-18-8-13-35(30(45)48-28-26(42)25(41)24(40)20(16-37)47-28)15-14-32(3)19(27(35)34(18,5)46)6-7-21-31(2)11-10-23(39)36(17-38,29(43)44)22(31)9-12-33(21,32)4/h6,18,20-28,37-42,46H,7-17H2,1-5H3,(H,43,44)
InChI Key KHLMVOJZIZANLU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O12
Molecular Weight 680.80 g/mol
Exact Mass 680.37717722 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,12-Dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)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 + 0.7437 74.37%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8455 84.55%
OATP2B1 inhibitior - 0.5853 58.53%
OATP1B1 inhibitior + 0.8261 82.61%
OATP1B3 inhibitior - 0.2815 28.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior - 0.5965 59.65%
P-glycoprotein inhibitior + 0.6923 69.23%
P-glycoprotein substrate - 0.6497 64.97%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.7914 79.14%
CYP2C9 inhibition - 0.9133 91.33%
CYP2C19 inhibition - 0.9048 90.48%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.8428 84.28%
CYP2C8 inhibition + 0.6166 61.66%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5389 53.89%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.8140 81.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6909 69.09%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7523 75.23%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8641 86.41%
Acute Oral Toxicity (c) III 0.7277 72.77%
Estrogen receptor binding + 0.6869 68.69%
Androgen receptor binding + 0.7404 74.04%
Thyroid receptor binding - 0.5587 55.87%
Glucocorticoid receptor binding + 0.6901 69.01%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.7478 74.78%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9525 95.25%

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 97.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.25% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.26% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.60% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 86.47% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.94% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.32% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.58% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.52% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.15% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.80% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.58% 89.44%
CHEMBL5028 O14672 ADAM10 82.29% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.98% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.66% 95.89%

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.
Ilex rotunda

Cross-Links

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PubChem 163010317
LOTUS LTS0205532
wikiData Q105141205