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[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-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 3f386f59-c141-4ccd-be20-9eb3d8f4a62f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
SMILES (Canonical) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)C(C1)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)C(C1)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C47H76O18/c1-43(2)15-22-21(23(16-43)39(59)65-41-37(58)34(55)32(53)26(17-48)61-41)9-13-46(5)24(22)7-8-29-44(3)12-11-30(45(4,20-50)28(44)10-14-47(29,46)6)63-42-38(35(56)33(54)27(18-49)62-42)64-40-36(57)31(52)25(51)19-60-40/h7,21-23,25-38,40-42,48-58H,8-20H2,1-6H3
InChI Key FZVVOOWQJMEREY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.39
H-Bond Acceptor 18
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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-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 - 0.8903 89.03%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8169 81.69%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7343 73.43%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate - 0.5552 55.52%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
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 + 0.7234 72.34%
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 - 0.9074 90.74%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7027 70.27%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7125 71.25%
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 - 0.6513 65.13%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7553 75.53%
Thyroid receptor binding - 0.5857 58.57%
Glucocorticoid receptor binding + 0.7126 71.26%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.7750 77.50%
Honey bee toxicity - 0.6596 65.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5950 59.50%
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 97.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.47% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.94% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.70% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.60% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.07% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.63% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.08% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.95% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 83.47% 95.93%
CHEMBL2581 P07339 Cathepsin D 82.82% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.58% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.42% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.05% 96.77%
CHEMBL5028 O14672 ADAM10 81.75% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.62% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.13% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.84% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.52% 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.
Climacoptera turcomanica

Cross-Links

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PubChem 163104077
LOTUS LTS0110036
wikiData Q105005199