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10-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 cd6dfbf5-50e9-4e69-a30c-17a478562960
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C47H76O19/c1-42(2)11-13-47(41(59)60)14-12-45(5)21(22(47)15-42)7-8-28-43(3)16-23(51)37(44(4,20-50)27(43)9-10-46(28,45)6)66-40-34(58)36(31(55)26(18-49)63-40)65-39-33(57)35(30(54)25(17-48)62-39)64-38-32(56)29(53)24(52)19-61-38/h7,22-40,48-58H,8-20H2,1-6H3,(H,59,60)
InChI Key PIHWKASRFIISRT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O19
Molecular Weight 945.10 g/mol
Exact Mass 944.49808019 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 18
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-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 - 0.8878 88.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8772 87.72%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8008 80.08%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate - 0.6055 60.55%
CYP3A4 substrate + 0.7079 70.79%
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 + 0.6692 66.92%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7503 75.03%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8342 83.42%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding - 0.5699 56.99%
Glucocorticoid receptor binding + 0.6535 65.35%
Aromatase binding + 0.6386 63.86%
PPAR gamma + 0.7787 77.87%
Honey bee toxicity - 0.7596 75.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6250 62.50%
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 98.59% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.67% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.09% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.98% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.27% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.93% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.40% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.61% 97.25%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.20% 92.78%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.55% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.25% 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.
Caryocar glabrum

Cross-Links

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PubChem 163019233
LOTUS LTS0001461
wikiData Q105209530