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(Z)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-10-(3-hydroxy-3-methylbutyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid

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 0aae4aed-d94b-492b-8a88-93ca80627abf
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (Z)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-10-(3-hydroxy-3-methylbutyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O11/c1-16(28(38)39)11-14-34-29(40)33(43-10)15-19(32(7,8)46-34)35(34)21(27(33)42-9)24(37)20-23(36)18(12-13-30(3,4)41)25-22(26(20)45-35)31(5,6)17(2)44-25/h11,17,19,21,27,36,41H,12-15H2,1-10H3,(H,38,39)/b16-11-/t17-,19+,21-,27-,33-,34+,35+/m0/s1
InChI Key ZOSLEVUCWWRWTA-VIVXKIMUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O11
Molecular Weight 642.70 g/mol
Exact Mass 642.30401228 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z)-4-[(1R,2R,7S,14S,15S,16S,18S)-11-hydroxy-10-(3-hydroxy-3-methylbutyl)-15,16-dimethoxy-6,6,7,20,20-pentamethyl-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10-trien-18-yl]-2-methylbut-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9813 98.13%
Caco-2 - 0.7872 78.72%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6804 68.04%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.7540 75.40%
OATP1B3 inhibitior - 0.4828 48.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9651 96.51%
P-glycoprotein inhibitior + 0.7913 79.13%
P-glycoprotein substrate + 0.6640 66.40%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8725 87.25%
CYP3A4 inhibition - 0.6449 64.49%
CYP2C9 inhibition - 0.5411 54.11%
CYP2C19 inhibition - 0.6282 62.82%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.5304 53.04%
CYP2C8 inhibition + 0.7453 74.53%
CYP inhibitory promiscuity - 0.7697 76.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4823 48.23%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8878 88.78%
Skin irritation - 0.6800 68.00%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis - 0.6328 63.28%
Human Ether-a-go-go-Related Gene inhibition - 0.7317 73.17%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6151 61.51%
skin sensitisation - 0.8258 82.58%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7662 76.62%
Acute Oral Toxicity (c) I 0.5204 52.04%
Estrogen receptor binding + 0.7069 70.69%
Androgen receptor binding + 0.7693 76.93%
Thyroid receptor binding + 0.5815 58.15%
Glucocorticoid receptor binding + 0.8050 80.50%
Aromatase binding + 0.7968 79.68%
PPAR gamma + 0.7230 72.30%
Honey bee toxicity - 0.6944 69.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9892 98.92%

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 98.84% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.20% 95.17%
CHEMBL1937 Q92769 Histone deacetylase 2 95.41% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.35% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.98% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.78% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.97% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.93% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.61% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.11% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 88.07% 91.19%
CHEMBL325 Q13547 Histone deacetylase 1 87.92% 95.92%
CHEMBL3401 O75469 Pregnane X receptor 87.50% 94.73%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.46% 96.12%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.08% 89.34%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.93% 80.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.22% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.86% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.83% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.77% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.71% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.38% 91.07%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.16% 90.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.86% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.84% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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 163037906
LOTUS LTS0232913
wikiData Q105380691