PlantaeDB Logo
Login Sign-up

7-Hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione

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 315ce7e0-3a52-4654-b4fa-8cc3fbda9301
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione
SMILES (Canonical) CC(=CCC12C3C=C4C(=O)C5=C(C(=C(C=C5O)OC)C(C)(C)C=C)OC4(C1=O)CC3C(O2)(C)C)C
SMILES (Isomeric) CC(=CCC12C3C=C4C(=O)C5=C(C(=C(C=C5O)OC)C(C)(C)C=C)OC4(C1=O)CC3C(O2)(C)C)C
InChI InChI=1S/C29H34O6/c1-9-26(4,5)22-20(33-8)13-19(30)21-23(31)17-12-16-18-14-29(17,34-24(21)22)25(32)28(16,11-10-15(2)3)35-27(18,6)7/h9-10,12-13,16,18,30H,1,11,14H2,2-8H3
InChI Key XQZYJVWVDNVWLO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C29H34O6
Molecular Weight 478.60 g/mol
Exact Mass 478.23553880 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-Hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.5883 58.83%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7679 76.79%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8305 83.05%
OATP1B3 inhibitior - 0.2811 28.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9633 96.33%
P-glycoprotein inhibitior + 0.7217 72.17%
P-glycoprotein substrate + 0.5313 53.13%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition + 0.5489 54.89%
CYP2C9 inhibition - 0.6462 64.62%
CYP2C19 inhibition + 0.5120 51.20%
CYP2D6 inhibition - 0.8694 86.94%
CYP1A2 inhibition - 0.6322 63.22%
CYP2C8 inhibition + 0.6892 68.92%
CYP inhibitory promiscuity - 0.5686 56.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5838 58.38%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8622 86.22%
Skin irritation - 0.7163 71.63%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5853 58.53%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5765 57.65%
skin sensitisation - 0.7084 70.84%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4723 47.23%
Acute Oral Toxicity (c) III 0.3787 37.87%
Estrogen receptor binding + 0.7274 72.74%
Androgen receptor binding + 0.7013 70.13%
Thyroid receptor binding + 0.7194 71.94%
Glucocorticoid receptor binding + 0.7992 79.92%
Aromatase binding + 0.7489 74.89%
PPAR gamma + 0.7893 78.93%
Honey bee toxicity - 0.5747 57.47%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5353 53.53%
Fish aquatic toxicity + 0.9905 99.05%

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 98.99% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.95% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.62% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 94.04% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.99% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 93.69% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.73% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.71% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.31% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.12% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.41% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 87.81% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.14% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.90% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.75% 86.92%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.09% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.34% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.78% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.72% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.61% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.56% 93.99%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.49% 80.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.85% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.76% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.15% 93.40%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.02% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.20% 99.17%

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.
There are no matching plants.

Cross-Links

Top
PubChem 145989756
LOTUS LTS0127445
wikiData Q105340264