PlantaeDB Logo
Login Sign-up

4,8,8,12,21,25,25,29-Octamethyl-13,30-dioxanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1(35),2(36),14,18,31-pentaene-16,17,33,34-tetrone

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 64bba63e-37c5-4d43-98c5-91f195a1a87b
Taxonomy Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids
IUPAC Name 4,8,8,12,21,25,25,29-octamethyl-13,30-dioxanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1(35),2(36),14,18,31-pentaene-16,17,33,34-tetrone
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2C4=C5C(=CC(=O)C(=O)C5=C6C7C8(CCCC(C8CCC7(OC9=CC(=O)C(=O)C4=C96)C)(C)C)C)O3)C)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC3(C2C4=C5C(=CC(=O)C(=O)C5=C6C7C8(CCCC(C8CCC7(OC9=CC(=O)C(=O)C4=C96)C)(C)C)C)O3)C)C)C
InChI InChI=1S/C42H50O6/c1-37(2)13-9-15-39(5)25(37)11-17-41(7)35(39)31-27-23(47-41)19-22(44)34(46)30(27)32-28-24(20-21(43)33(45)29(28)31)48-42(8)18-12-26-38(3,4)14-10-16-40(26,6)36(32)42/h19-20,25-26,35-36H,9-18H2,1-8H3
InChI Key WEEOKBUFINSSAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H50O6
Molecular Weight 650.80 g/mol
Exact Mass 650.36073931 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 8.60
Atomic LogP (AlogP) 8.03
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4,8,8,12,21,25,25,29-Octamethyl-13,30-dioxanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1(35),2(36),14,18,31-pentaene-16,17,33,34-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9850 98.50%
Caco-2 - 0.7276 72.76%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7976 79.76%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9720 97.20%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.8443 84.43%
P-glycoprotein substrate - 0.8899 88.99%
CYP3A4 substrate + 0.6073 60.73%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.7767 77.67%
CYP3A4 inhibition - 0.7371 73.71%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.8586 85.86%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition + 0.6723 67.23%
CYP2C8 inhibition + 0.4740 47.40%
CYP inhibitory promiscuity - 0.9493 94.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8828 88.28%
Skin irritation - 0.7266 72.66%
Skin corrosion - 0.9085 90.85%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7078 70.78%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6209 62.09%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.6931 69.31%
Acute Oral Toxicity (c) III 0.6000 60.00%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.5813 58.13%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.6680 66.80%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.8110 81.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9928 99.28%

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 98.66% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.31% 93.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.89% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.82% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.71% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.64% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.13% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.22% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.78% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.17% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.87% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.56% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.53% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.31% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.28% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 81.90% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.83% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.33% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.03% 97.14%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.91% 86.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 73808081
LOTUS LTS0186088
wikiData Q105302947