Gaudichaudic acid

Details

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Internal ID 890edfdf-4d41-4fbf-a36a-cf66ecb9acc4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 4-[6,8-dihydroxy-17,17-dimethyl-5,7-bis(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C
SMILES (Isomeric) CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C(=O)O)CC=C(C)C)O)C
InChI InChI=1S/C33H38O8/c1-16(2)8-10-20-25(34)21(11-9-17(3)4)28-24(26(20)35)27(36)22-14-19-15-23-31(6,7)41-32(29(19)37,33(22,23)40-28)13-12-18(5)30(38)39/h8-9,12,14,19,23,34-35H,10-11,13,15H2,1-7H3,(H,38,39)
InChI Key AGLFUQQNMWKHEY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O8
Molecular Weight 562.60 g/mol
Exact Mass 562.25666817 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.54
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gaudichaudic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9720 97.20%
Caco-2 - 0.7503 75.03%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7011 70.11%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior - 0.3189 31.89%
OATP1B3 inhibitior - 0.2393 23.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.7804 78.04%
P-glycoprotein substrate - 0.5757 57.57%
CYP3A4 substrate + 0.6657 66.57%
CYP2C9 substrate + 0.6017 60.17%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8485 84.85%
CYP2C9 inhibition + 0.5318 53.18%
CYP2C19 inhibition - 0.6441 64.41%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.6581 65.81%
CYP2C8 inhibition + 0.6969 69.69%
CYP inhibitory promiscuity - 0.6016 60.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4924 49.24%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8503 85.03%
Skin irritation - 0.6494 64.94%
Skin corrosion - 0.9089 90.89%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5481 54.81%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.7685 76.85%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8309 83.09%
Acute Oral Toxicity (c) I 0.4190 41.90%
Estrogen receptor binding + 0.8337 83.37%
Androgen receptor binding + 0.7656 76.56%
Thyroid receptor binding + 0.6213 62.13%
Glucocorticoid receptor binding + 0.8340 83.40%
Aromatase binding + 0.7811 78.11%
PPAR gamma + 0.7332 73.32%
Honey bee toxicity - 0.7502 75.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9936 99.36%

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 99.51% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.84% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.76% 99.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.63% 95.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.63% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.60% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 87.12% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.40% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.93% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.56% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.53% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.25% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.92% 100.00%

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.
Garcinia hanburyi
Garcinia lateriflora

Cross-Links

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PubChem 73008062
LOTUS LTS0177023
wikiData Q104911865