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4-[16-Hydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid

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 833ca38c-b09b-4d0c-92b1-1ec4ea492373
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 4-[16-hydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CC1=CC2C(CC1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=CC6CC7C5(O4)C(C6=O)(OC7(C)C)CC=C(C)C(=O)O)CC=C(C)C)(C)C
SMILES (Isomeric) CC1=CC2C(CC1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=CC6CC7C5(O4)C(C6=O)(OC7(C)C)CC=C(C)C(=O)O)CC=C(C)C)(C)C
InChI InChI=1S/C38H44O8/c1-18(2)9-11-22-31-27(23-15-19(3)10-12-24(23)35(5,6)44-31)30(40)28-29(39)25-16-21-17-26-36(7,8)46-37(33(21)41,14-13-20(4)34(42)43)38(25,26)45-32(22)28/h9,13,15-16,21,23-24,26,40H,10-12,14,17H2,1-8H3,(H,42,43)
InChI Key FJRORJDZZLUAPP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44O8
Molecular Weight 628.70 g/mol
Exact Mass 628.30361836 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.94
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[16-Hydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,12,15,19-pentaen-23-yl]-2-methylbut-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9738 97.38%
Caco-2 - 0.7909 79.09%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8241 82.41%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.7202 72.02%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.8208 82.08%
P-glycoprotein substrate + 0.6042 60.42%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate + 0.6017 60.17%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8288 82.88%
CYP2C9 inhibition - 0.5757 57.57%
CYP2C19 inhibition - 0.6867 68.67%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition + 0.5364 53.64%
CYP2C8 inhibition + 0.8214 82.14%
CYP inhibitory promiscuity - 0.7130 71.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4577 45.77%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.5828 58.28%
Skin corrosion - 0.8964 89.64%
Ames mutagenesis - 0.5028 50.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5360 53.60%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.7964 79.64%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9413 94.13%
Acute Oral Toxicity (c) I 0.4789 47.89%
Estrogen receptor binding + 0.8286 82.86%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.6496 64.96%
Glucocorticoid receptor binding + 0.8683 86.83%
Aromatase binding + 0.7616 76.16%
PPAR gamma + 0.7343 73.43%
Honey bee toxicity - 0.7056 70.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9955 99.55%

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 99.57% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 97.63% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.22% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.09% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.86% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.52% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.15% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.45% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.40% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.28% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.55% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.54% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.57% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.46% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 81.74% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.16% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.10% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.06% 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.
Garcinia hanburyi

Cross-Links

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PubChem 74405781
LOTUS LTS0129637
wikiData Q104996282