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Asperversin 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 44102ab4-036a-4783-a140-a82d21444114
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,2S,7R,8R,10R)-2,6,6,10,14-pentamethyl-5,16-dioxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-3,12(17),13-trien-8-yl] acetate
SMILES (Canonical) CC1=CC2=C(CC3C(O2)(CC(C4C3(C=CC(=O)C4(C)C)C)OC(=O)C)C)C(=O)O1
SMILES (Isomeric) CC1=CC2=C(C[C@H]3[C@](O2)(C[C@H]([C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)OC(=O)C)C)C(=O)O1
InChI InChI=1S/C23H28O6/c1-12-9-15-14(20(26)27-12)10-17-22(5)8-7-18(25)21(3,4)19(22)16(28-13(2)24)11-23(17,6)29-15/h7-9,16-17,19H,10-11H2,1-6H3/t16-,17-,19+,22-,23-/m1/s1
InChI Key BVAZJBOQPDZZAZ-JOSQFXLQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H28O6
Molecular Weight 400.50 g/mol
Exact Mass 400.18858861 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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[(1R,2S,7R,8R,10R)-2,6,6,10,14-pentamethyl-5,16-dioxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-3,12(17),13-trien-8-yl] acetate
((1R,2S,7R,8R,10R)-2,6,6,10,14-pentamethyl-5,16-dioxo-11,15-dioxatetracyclo(8.8.0.02,7.012,17)octadeca-3,12(17),13-trien-8-yl) acetate
RefChem:115139
CHEMBL5194876
CHEBI:213584
BDBM50589176

2D Structure

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2D Structure of Asperversin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 + 0.5459 54.59%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7167 71.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.8894 88.94%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8849 88.49%
P-glycoprotein inhibitior + 0.6889 68.89%
P-glycoprotein substrate - 0.6035 60.35%
CYP3A4 substrate + 0.6839 68.39%
CYP2C9 substrate - 0.7905 79.05%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition + 0.5927 59.27%
CYP2C9 inhibition - 0.7428 74.28%
CYP2C19 inhibition - 0.7055 70.55%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.5669 56.69%
CYP2C8 inhibition + 0.4495 44.95%
CYP inhibitory promiscuity - 0.7999 79.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.5424 54.24%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9326 93.26%
Skin irritation - 0.7417 74.17%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7305 73.05%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6253 62.53%
skin sensitisation - 0.7397 73.97%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4519 45.19%
Acute Oral Toxicity (c) III 0.6214 62.14%
Estrogen receptor binding + 0.7828 78.28%
Androgen receptor binding + 0.6746 67.46%
Thyroid receptor binding + 0.5849 58.49%
Glucocorticoid receptor binding + 0.8127 81.27%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.6913 69.13%
Honey bee toxicity - 0.7653 76.53%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9975 99.75%

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 98.94% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.63% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.72% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.37% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.44% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.02% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.85% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.76% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.64% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.52% 96.95%

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.
There are no matching plants.

Cross-Links

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PubChem 139590632
LOTUS LTS0219293
wikiData Q104946434