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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 022ec488-32ab-416d-a9af-e5481f0c7df4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)O)O)O
InChI InChI=1S/C52H84O20/c1-23-32(56)40(70-42-37(61)33(57)26(54)21-65-42)39(63)44(67-23)71-41-34(58)27(55)22-66-45(41)69-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,18-16-50(24,51)7)46(64)72-43-38(62)36(60)35(59)28(20-53)68-43/h9,23,25-45,53-63H,10-22H2,1-8H3
InChI Key JJSJZGSCSPQRQH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O20
Molecular Weight 1029.20 g/mol
Exact Mass 1028.55559506 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 + 0.7891 78.91%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6992 69.92%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8317 83.17%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate - 0.6892 68.92%
CYP3A4 substrate + 0.7323 73.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6991 69.91%
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 - 0.9026 90.26%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7430 74.30%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9359 93.59%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7966 79.66%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.7656 76.56%
Aromatase binding + 0.6842 68.42%
PPAR gamma + 0.8144 81.44%
Honey bee toxicity - 0.6644 66.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5305 53.05%
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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.74% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.56% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.35% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.07% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.91% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.87% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.84% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.65% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.22% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.19% 92.94%
CHEMBL5028 O14672 ADAM10 80.27% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.11% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.10% 92.50%

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.
Clematis chinensis
Clematis vitalba

Cross-Links

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PubChem 73803022
LOTUS LTS0102971
wikiData Q105129875