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Trivirensol G

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 92affab9-1687-4e02-93b2-65c8817449cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name (1S,2S,5R,6S)-2-[[(E)-3-[(3aS,4S,5R,7aS)-7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-6-[(E)-3-[[(3aS,6R,7S,7aS)-7-[(E)-2-carboxy-3-hydroxyprop-1-enyl]-1-oxo-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]oxy]-2-(hydroxymethyl)-3-oxoprop-1-enyl]-2-hydroxy-5-propan-2-ylcyclohexane-1-carboxylic acid
SMILES (Canonical) CC(C)C1CCC2(COC(=O)C2C1C=C(CO)C(=O)OCC3(CCC(C(C3C(=O)O)C=C(CO)C(=O)OC45CCC(C(C4C(=O)OC5)C=C(CO)C(=O)O)C(C)C)C(C)C)O)O
SMILES (Isomeric) CC(C)[C@H]1CC[C@]2(COC(=O)[C@H]2[C@@H]1/C=C(\CO)/C(=O)OC[C@@]3(CC[C@@H]([C@H]([C@@H]3C(=O)O)/C=C(\CO)/C(=O)O[C@@]45CC[C@@H]([C@H]([C@@H]4C(=O)OC5)/C=C(\CO)/C(=O)O)C(C)C)C(C)C)O)O
InChI InChI=1S/C45H64O17/c1-22(2)28-7-10-43(57,19-59-39(53)26(17-47)14-32-29(23(3)4)8-11-44(58)20-60-41(55)35(32)44)34(38(51)52)31(28)15-27(18-48)40(54)62-45-12-9-30(24(5)6)33(13-25(16-46)37(49)50)36(45)42(56)61-21-45/h13-15,22-24,28-36,46-48,57-58H,7-12,16-21H2,1-6H3,(H,49,50)(H,51,52)/b25-13+,26-14+,27-15+/t28-,29-,30-,31-,32-,33-,34-,35-,36-,43-,44-,45-/m1/s1
InChI Key VUDGRKLUMAAASW-OGFCOVEESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H64O17
Molecular Weight 877.00 g/mol
Exact Mass 876.41435057 g/mol
Topological Polar Surface Area (TPSA) 281.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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Trivirensol G
BDBM50509326

2D Structure

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2D Structure of Trivirensol G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9191 91.91%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8232 82.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8717 87.17%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9577 95.77%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate + 0.5200 52.00%
CYP3A4 substrate + 0.6909 69.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9102 91.02%
CYP3A4 inhibition - 0.8458 84.58%
CYP2C9 inhibition - 0.7921 79.21%
CYP2C19 inhibition - 0.9087 90.87%
CYP2D6 inhibition - 0.9341 93.41%
CYP1A2 inhibition - 0.9287 92.87%
CYP2C8 inhibition - 0.5706 57.06%
CYP inhibitory promiscuity - 0.8765 87.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4757 47.57%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.5503 55.03%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.6623 66.23%
Human Ether-a-go-go-Related Gene inhibition + 0.6541 65.41%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8918 89.18%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.4853 48.53%
Acute Oral Toxicity (c) III 0.5182 51.82%
Estrogen receptor binding + 0.8312 83.12%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.5661 56.61%
Glucocorticoid receptor binding + 0.7468 74.68%
Aromatase binding + 0.6011 60.11%
PPAR gamma + 0.7901 79.01%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9565 95.65%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.28% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.81% 96.47%
CHEMBL2581 P07339 Cathepsin D 94.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.13% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.43% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.50% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.78% 97.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.75% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.90% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.35% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.16% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.60% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.44% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 84.13% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL1871 P10275 Androgen Receptor 83.70% 96.43%
CHEMBL5028 O14672 ADAM10 83.69% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.37% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 82.98% 97.79%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.03% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.84% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.24% 94.80%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145721283
LOTUS LTS0003056
wikiData Q105293221