PlantaeDB Logo
Login Sign-up

5-(3,7-Dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

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 f4713e1b-d15e-4ca9-962a-2c4334fbcf89
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name 5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
SMILES (Canonical) CC(=CCCC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C)C
SMILES (Isomeric) CC(=CCCC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C)C
InChI InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3
InChI Key QBDLPAZRIQKEQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H38O7
Molecular Weight 570.70 g/mol
Exact Mass 570.26175355 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.81
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-(3,7-Dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.8087 80.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7219 72.19%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7064 70.64%
BSEP inhibitior + 0.9873 98.73%
P-glycoprotein inhibitior + 0.8296 82.96%
P-glycoprotein substrate + 0.6561 65.61%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 0.5773 57.73%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition - 0.6427 64.27%
CYP2C9 inhibition - 0.5160 51.60%
CYP2C19 inhibition - 0.6050 60.50%
CYP2D6 inhibition - 0.7427 74.27%
CYP1A2 inhibition + 0.6228 62.28%
CYP2C8 inhibition + 0.6490 64.90%
CYP inhibitory promiscuity + 0.6602 66.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6038 60.38%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8381 83.81%
Skin irritation - 0.7051 70.51%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5091 50.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7560 75.60%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7541 75.41%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8026 80.26%
Acute Oral Toxicity (c) III 0.5053 50.53%
Estrogen receptor binding + 0.8552 85.52%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding + 0.6344 63.44%
Glucocorticoid receptor binding + 0.8206 82.06%
Aromatase binding + 0.7729 77.29%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.7146 71.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.96% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.54% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.98% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.49% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.75% 89.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.76% 85.30%
CHEMBL3401 O75469 Pregnane X receptor 92.39% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.72% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.21% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.78% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.29% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.70% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.59% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.50% 96.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.91% 80.96%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.59% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.06% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 82.05% 94.75%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.90% 80.00%

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.
Artocarpus integer

Cross-Links

Top
PubChem 162941295
LOTUS LTS0096416
wikiData Q105217742