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10-[3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-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 176a15a6-e5fb-49d6-b912-b68df8c9a045
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C
SMILES (Isomeric) CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C
InChI InChI=1S/C52H82O21/c1-21-11-14-52(47(64)65)16-15-50(7)24(31(52)22(21)2)9-10-30-49(6)17-25(54)42(48(4,5)29(49)12-13-51(30,50)8)73-46-41(39(35(60)28(18-53)69-46)70-43-37(62)33(58)26(55)19-66-43)72-45-40(34(59)27(56)20-67-45)71-44-38(63)36(61)32(57)23(3)68-44/h9,22-23,25-46,53-63H,1,10-20H2,2-8H3,(H,64,65)
InChI Key UKXCMNTZKCGLIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O21
Molecular Weight 1043.20 g/mol
Exact Mass 1042.53485962 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 20
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-[3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-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 + 0.7709 77.09%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8311 83.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8056 80.56%
OATP1B3 inhibitior - 0.5076 50.76%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior + 0.7833 78.33%
P-glycoprotein inhibitior + 0.7506 75.06%
P-glycoprotein substrate + 0.5823 58.23%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8823 88.23%
CYP2C9 inhibition - 0.8494 84.94%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.8738 87.38%
CYP2C8 inhibition + 0.7786 77.86%
CYP inhibitory promiscuity - 0.9674 96.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.5881 58.81%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.8159 81.59%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding - 0.5173 51.73%
Glucocorticoid receptor binding + 0.7068 70.68%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.8002 80.02%
Honey bee toxicity - 0.6596 65.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9697 96.97%

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 99.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.00% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.25% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.70% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.27% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.82% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.56% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.84% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.63% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.75% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.29% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.09% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.72% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.23% 94.33%
CHEMBL233 P35372 Mu opioid receptor 80.14% 97.93%

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.
Alternanthera pungens

Cross-Links

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PubChem 162946683
LOTUS LTS0126699
wikiData Q105274952