PlantaeDB Logo
Login Sign-up

4-[11-Ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.03,8.03,12.05,10.016,25.017,22]hexacosa-1(14),15,17(22),18,20,25-hexaen-8-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 ca78ddfb-6c4f-4547-94d4-187264e2464f
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.03,8.03,12.05,10.016,25.017,22]hexacosa-1(14),15,17(22),18,20,25-hexaen-8-yl]-2-methylbut-2-enoic acid
SMILES (Canonical) CCOC1C2C3CC4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7=C(C=CC(=C7)C)C(O6)(C)C)C(C)(C)C=C)C(C2=O)(OC3(C)C)CC=C(C)C(=O)O
SMILES (Isomeric) CCOC1C2C3CC4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C7=C(C=CC(=C7)C)C(O6)(C)C)C(C)(C)C=C)C(C2=O)(OC3(C)C)CC=C(C)C(=O)O
InChI InChI=1S/C40H46O9/c1-11-36(5,6)28-32-24(21-17-19(3)13-14-22(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)25-23-18-40(27,48-33(26)28)39(34(25)43,49-38(23,9)10)16-15-20(4)35(44)45/h11,13-15,17,23,25,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)
InChI Key RDIFLTVNVMLNER-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H46O9
Molecular Weight 670.80 g/mol
Exact Mass 670.31418304 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4-[11-Ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.03,8.03,12.05,10.016,25.017,22]hexacosa-1(14),15,17(22),18,20,25-hexaen-8-yl]-2-methylbut-2-enoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9546 95.46%
Caco-2 - 0.8035 80.35%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8140 81.40%
OATP2B1 inhibitior + 0.5737 57.37%
OATP1B1 inhibitior + 0.7764 77.64%
OATP1B3 inhibitior + 0.8783 87.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9968 99.68%
P-glycoprotein inhibitior + 0.8395 83.95%
P-glycoprotein substrate + 0.6833 68.33%
CYP3A4 substrate + 0.7366 73.66%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.6606 66.06%
CYP2C9 inhibition - 0.5248 52.48%
CYP2C19 inhibition + 0.5836 58.36%
CYP2D6 inhibition - 0.8785 87.85%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8507 85.07%
CYP inhibitory promiscuity - 0.5273 52.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6454 64.54%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7401 74.01%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6415 64.15%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5276 52.76%
skin sensitisation - 0.7276 72.76%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7532 75.32%
Acute Oral Toxicity (c) III 0.6887 68.87%
Estrogen receptor binding + 0.7871 78.71%
Androgen receptor binding + 0.7746 77.46%
Thyroid receptor binding + 0.6526 65.26%
Glucocorticoid receptor binding + 0.8478 84.78%
Aromatase binding + 0.7520 75.20%
PPAR gamma + 0.7654 76.54%
Honey bee toxicity - 0.7268 72.68%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL240 Q12809 HERG 99.95% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.78% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.39% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.96% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.30% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.20% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.87% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.81% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 92.54% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.11% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.55% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.63% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.47% 94.73%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.30% 95.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.95% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.68% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.06% 99.17%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 83.29% 85.40%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.25% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.92% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.14% 97.25%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.63% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.42% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.39% 95.50%
CHEMBL4530 P00488 Coagulation factor XIII 80.30% 96.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 80.07% 96.12%

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 gaudichaudii

Cross-Links

Top
PubChem 162944593
LOTUS LTS0011271
wikiData Q105234232