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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-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-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 ee389000-9cbc-4ab8-9519-0699880ec362
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] 11-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-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-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI InChI=1S/C54H88O25/c1-49(2)11-13-54(48(71)79-46-39(69)36(66)33(63)27(19-57)74-46)14-12-52(5)22(23(54)15-49)7-8-30-50(3)16-24(60)43(51(4,21-59)29(50)9-10-53(30,52)6)78-47-40(70)42(77-45-38(68)35(65)32(62)26(18-56)73-45)41(28(20-58)75-47)76-44-37(67)34(64)31(61)25(17-55)72-44/h7,23-47,55-70H,8-21H2,1-6H3
InChI Key IABPJLDUJGJTQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O25
Molecular Weight 1137.30 g/mol
Exact Mass 1136.56146829 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -4.09
H-Bond Acceptor 25
H-Bond Donor 16
Rotatable Bonds 13

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] 11-hydroxy-10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-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-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 - 0.8841 88.41%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8509 85.09%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8845 88.45%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate - 0.6953 69.53%
CYP3A4 substrate + 0.7069 70.69%
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 + 0.6410 64.10%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7912 79.12%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
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 + 0.5054 50.54%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8001 80.01%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.5177 51.77%
Glucocorticoid receptor binding + 0.7403 74.03%
Aromatase binding + 0.6395 63.95%
PPAR gamma + 0.7972 79.72%
Honey bee toxicity - 0.7348 73.48%
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 98.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.19% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.35% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.30% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.63% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.76% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.70% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.27% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 82.10% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.73% 91.07%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.29% 95.00%
CHEMBL2581 P07339 Cathepsin D 80.76% 98.95%

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.
Phytolacca dodecandra

Cross-Links

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PubChem 73800027
LOTUS LTS0022875
wikiData Q105036008