PlantaeDB Logo
Login Sign-up

4-[12-Hydroxy-8,21,21-trimethyl-5,8-bis(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-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

Top
Internal ID 4425c44f-8ea9-4010-958a-9d7f07ea8d05
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 4-[12-hydroxy-8,21,21-trimethyl-5,8-bis(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)CC=C(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)CC=C(C)C)C
InChI InChI=1S/C37H42O8/c1-19(2)9-10-24-30-23(13-15-35(8,43-30)14-11-20(3)4)28(38)27-29(39)25-17-22-18-26-34(6,7)45-36(32(22)40,16-12-21(5)33(41)42)37(25,26)44-31(24)27/h9,11-13,15,17,22,26,38H,10,14,16,18H2,1-8H3,(H,41,42)
InChI Key QALPNMQDVCOSMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H42O8
Molecular Weight 614.70 g/mol
Exact Mass 614.28796829 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[12-Hydroxy-8,21,21-trimethyl-5,8-bis(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.7953 79.53%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7722 77.22%
OATP2B1 inhibitior - 0.5746 57.46%
OATP1B1 inhibitior - 0.5192 51.92%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8478 84.78%
P-glycoprotein substrate + 0.5768 57.68%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8689 86.89%
CYP3A4 inhibition - 0.7879 78.79%
CYP2C9 inhibition + 0.5096 50.96%
CYP2C19 inhibition - 0.6106 61.06%
CYP2D6 inhibition - 0.8882 88.82%
CYP1A2 inhibition - 0.6136 61.36%
CYP2C8 inhibition + 0.7347 73.47%
CYP inhibitory promiscuity - 0.6271 62.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4491 44.91%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8885 88.85%
Skin irritation - 0.6169 61.69%
Skin corrosion - 0.9087 90.87%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4401 44.01%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.6394 63.94%
skin sensitisation - 0.7575 75.75%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9320 93.20%
Acute Oral Toxicity (c) I 0.5878 58.78%
Estrogen receptor binding + 0.8626 86.26%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.6650 66.50%
Glucocorticoid receptor binding + 0.8762 87.62%
Aromatase binding + 0.7696 76.96%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.7254 72.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9971 99.71%

Targets

Top

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 99.56% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.24% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.24% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.92% 95.69%
CHEMBL3401 O75469 Pregnane X receptor 92.62% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.64% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.00% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.26% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.57% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 85.10% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.69% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.89% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.41% 96.38%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.13% 89.34%

Plants that contains it

Top
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

Top
PubChem 163028045
LOTUS LTS0188161
wikiData Q105217507