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(1S,2S,13R,15R)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-7-(2-methylbut-3-en-2-yl)-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-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

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Internal ID 9e27dc11-5ab2-4bed-a3c8-65f68c261b27
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (1S,2S,13R,15R)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-7-(2-methylbut-3-en-2-yl)-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O7/c1-11-30(6,7)24-25(35)20(13-12-18(2)3)28-23(27(24)37)26(36)21-16-32(39-10)17-22-31(8,9)41-33(29(32)38,15-14-19(4)5)34(21,22)40-28/h11-12,14,16,22,35,37H,1,13,15,17H2,2-10H3/t22-,32-,33-,34+/m0/s1
InChI Key CFXYMNKKRFZLOP-XROLXKQASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O7
Molecular Weight 562.70 g/mol
Exact Mass 562.29305367 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,13R,15R)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-7-(2-methylbut-3-en-2-yl)-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.7050 70.50%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6596 65.96%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.7547 75.47%
OATP1B3 inhibitior - 0.2827 28.27%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9846 98.46%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate + 0.5713 57.13%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8245 82.45%
CYP3A4 inhibition - 0.6524 65.24%
CYP2C9 inhibition - 0.5242 52.42%
CYP2C19 inhibition - 0.5512 55.12%
CYP2D6 inhibition - 0.8388 83.88%
CYP1A2 inhibition - 0.6026 60.26%
CYP2C8 inhibition + 0.7259 72.59%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6148 61.48%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.7995 79.95%
Skin irritation - 0.7236 72.36%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6280 62.80%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.7494 74.94%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5496 54.96%
Acute Oral Toxicity (c) III 0.3712 37.12%
Estrogen receptor binding + 0.8265 82.65%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7989 79.89%
Aromatase binding + 0.8115 81.15%
PPAR gamma + 0.7587 75.87%
Honey bee toxicity - 0.6270 62.70%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9897 98.97%

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 99.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 96.58% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 94.97% 94.75%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.11% 95.69%
CHEMBL3401 O75469 Pregnane X receptor 92.09% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.58% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.43% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.28% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.43% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.07% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.90% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.53% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.37% 99.23%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.35% 92.68%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.15% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.21% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.07% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.54% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.37% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.78% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.49% 82.38%

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 163000341
LOTUS LTS0010621
wikiData Q104957251