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(E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enal

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 68f63921-9456-452e-88aa-8d63f9fbed7c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enal
SMILES (Canonical) CC1C(C2=C(O1)C(=C(C3=C2OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C=O)OC)O)CC=C(C)C)(C)C
SMILES (Isomeric) C[C@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)C/C=C(\C)/C=O)OC)O)CC=C(C)C)(C)C
InChI InChI=1S/C34H40O8/c1-17(2)10-11-20-25(36)23-26(37)21-14-32(39-9)15-22-31(7,8)42-33(29(32)38,13-12-18(3)16-35)34(21,22)41-28(23)24-27(20)40-19(4)30(24,5)6/h10,12,14,16,19,22,36H,11,13,15H2,1-9H3/b18-12+/t19-,22+,32+,33+,34-/m0/s1
InChI Key LLUOWYAXWXVGKY-JJVXVGLVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O8
Molecular Weight 576.70 g/mol
Exact Mass 576.27231823 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.27
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.7078 70.78%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7775 77.75%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.7521 75.21%
OATP1B3 inhibitior - 0.4209 42.09%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9900 99.00%
P-glycoprotein inhibitior + 0.8387 83.87%
P-glycoprotein substrate + 0.6742 67.42%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8276 82.76%
CYP3A4 inhibition - 0.6436 64.36%
CYP2C9 inhibition - 0.5511 55.11%
CYP2C19 inhibition + 0.5113 51.13%
CYP2D6 inhibition - 0.8611 86.11%
CYP1A2 inhibition - 0.6364 63.64%
CYP2C8 inhibition + 0.6459 64.59%
CYP inhibitory promiscuity - 0.5684 56.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5707 57.07%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8727 87.27%
Skin irritation - 0.7310 73.10%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis + 0.6372 63.72%
Human Ether-a-go-go-Related Gene inhibition - 0.6416 64.16%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6823 68.23%
skin sensitisation - 0.7528 75.28%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4503 45.03%
Acute Oral Toxicity (c) III 0.3456 34.56%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.6755 67.55%
Glucocorticoid receptor binding + 0.8515 85.15%
Aromatase binding + 0.7824 78.24%
PPAR gamma + 0.7486 74.86%
Honey bee toxicity - 0.6665 66.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9831 98.31%

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 99.04% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.49% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.42% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.65% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.45% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.15% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.85% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.09% 82.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.83% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.47% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.51% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 87.26% 94.73%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.19% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.49% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.08% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.67% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.23% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.11% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.97% 90.08%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.56% 80.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.78% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.17% 86.92%

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.
Garcinia scortechinii

Cross-Links

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PubChem 101258582
LOTUS LTS0202552
wikiData Q105153743