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(3,4,5-Trihydroxyoxan-2-yl) 8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(3,4,5-trihydroxy-2,6-dimethyloxan-2-yl)oxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 025d19ae-86f5-46a1-8298-1bdac7261bcc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3,4,5-trihydroxyoxan-2-yl) 8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(3,4,5-trihydroxy-2,6-dimethyloxan-2-yl)oxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)(C)OC2CC3(C4CC=C5C6CC(CCC6(CCC5(C4(CC(C3C(C2OC7C(C(C(C(O7)CO)O)O)O)(C)CO)O)C)C)C(=O)OC8C(C(C(CO8)O)O)O)(C)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)(C)OC2CC3(C4CC=C5C6CC(CCC6(CCC5(C4(CC(C3C(C2OC7C(C(C(C(O7)CO)O)O)O)(C)CO)O)C)C)C(=O)OC8C(C(C(CO8)O)O)O)(C)C)C)O)O)O
InChI InChI=1S/C48H78O19/c1-21-29(53)33(57)37(60)47(8,66-21)67-26-17-43(4)28-10-9-22-23-15-42(2,3)11-13-48(23,41(61)65-39-34(58)30(54)25(52)19-62-39)14-12-45(22,6)46(28,7)16-24(51)36(43)44(5,20-50)38(26)64-40-35(59)32(56)31(55)27(18-49)63-40/h9,21,23-40,49-60H,10-20H2,1-8H3
InChI Key XJEHYUXKXSRCTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4,5-Trihydroxyoxan-2-yl) 8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-(3,4,5-trihydroxy-2,6-dimethyloxan-2-yl)oxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 - 0.8860 88.60%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7462 74.62%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.5797 57.97%
CYP3A4 substrate + 0.7260 72.60%
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 + 0.7338 73.38%
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 - 0.9052 90.52%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7205 72.05%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8125 81.25%
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 - 0.8023 80.23%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding - 0.5368 53.68%
Glucocorticoid receptor binding + 0.7000 70.00%
Aromatase binding + 0.6198 61.98%
PPAR gamma + 0.7831 78.31%
Honey bee toxicity - 0.6355 63.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5850 58.50%
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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.23% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.40% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.81% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.61% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.84% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.09% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.01% 86.92%
CHEMBL2581 P07339 Cathepsin D 87.02% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.56% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.33% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.25% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 85.39% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 84.82% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.48% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.27% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.72% 92.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.22% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.14% 96.90%

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.
Madhuca longifolia

Cross-Links

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PubChem 162909487
LOTUS LTS0106006
wikiData Q105328903