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5,12,20-trihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,27-heptaene-3,14,19,26-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

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Internal ID 81b1dd27-d655-4ee3-ba03-e46f08a7a204
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones
IUPAC Name 5,12,20-trihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,27-heptaene-3,14,19,26-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H28O11/c1-9-6-13-17(11(3)40-9)25(34)21-20(24(13)33)27(36)29-22(26(21)35)19-16(39-5)8-14-18(28(19)42-29)30(37)31(38)12(4)41-10(2)7-15(31)23(14)32/h8-12,15,33-34,38H,6-7H2,1-5H3
InChI Key NLDBQRVYLPQMJP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H28O11
Molecular Weight 576.50 g/mol
Exact Mass 576.16316171 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,12,20-trihydroxy-29-methoxy-7,9,21,23-tetramethyl-8,16,22-trioxaheptacyclo[15.12.0.02,15.04,13.06,11.018,27.020,25]nonacosa-1(29),2(15),4,6(11),12,17,27-heptaene-3,14,19,26-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9417 94.17%
Caco-2 - 0.8060 80.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7268 72.68%
OATP2B1 inhibitior - 0.5782 57.82%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9060 90.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5181 51.81%
P-glycoprotein inhibitior + 0.6679 66.79%
P-glycoprotein substrate + 0.6467 64.67%
CYP3A4 substrate + 0.6748 67.48%
CYP2C9 substrate + 0.6141 61.41%
CYP2D6 substrate - 0.8191 81.91%
CYP3A4 inhibition - 0.7663 76.63%
CYP2C9 inhibition - 0.7907 79.07%
CYP2C19 inhibition - 0.7794 77.94%
CYP2D6 inhibition - 0.8391 83.91%
CYP1A2 inhibition + 0.5753 57.53%
CYP2C8 inhibition + 0.4802 48.02%
CYP inhibitory promiscuity - 0.7512 75.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.3958 39.58%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.8698 86.98%
Skin irritation - 0.7796 77.96%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis + 0.6735 67.35%
Human Ether-a-go-go-Related Gene inhibition - 0.5878 58.78%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6873 68.73%
Acute Oral Toxicity (c) I 0.3744 37.44%
Estrogen receptor binding + 0.8109 81.09%
Androgen receptor binding + 0.6972 69.72%
Thyroid receptor binding - 0.5157 51.57%
Glucocorticoid receptor binding + 0.8317 83.17%
Aromatase binding + 0.7008 70.08%
PPAR gamma + 0.5931 59.31%
Honey bee toxicity - 0.7191 71.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity + 0.9264 92.64%

Targets

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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 99.64% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.07% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.03% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.62% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.62% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.50% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.13% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.61% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.29% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.41% 97.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.02% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.93% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.43% 97.21%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.18% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.81% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.78% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.59% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.05% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.11% 82.38%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.65% 94.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.39% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.09% 96.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.76% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.57% 96.95%

Plants that contains it

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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

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PubChem 85183621
LOTUS LTS0084174
wikiData Q105181279