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Schweinfurthin D

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 09ef0451-7af5-4214-ab05-a7821717f1f6
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48O7/c1-21(9-8-14-33(2,3)40)10-13-25-26(36)16-23(17-27(25)37)12-11-22-15-24-19-30-34(4,5)32(39)28(38)20-35(30,6)42-31(24)29(18-22)41-7/h10-12,15-18,28,30,32,36-40H,8-9,13-14,19-20H2,1-7H3/b12-11+,21-10+/t28-,30-,32-,35-/m1/s1
InChI Key HKMAXLOTLCRJQJ-FNJKTTKMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48O7
Molecular Weight 580.70 g/mol
Exact Mass 580.34000387 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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NSC713342
313057-04-4
SCHEMBL12845798
DTXSID70349216
NSC-713342
InChI=1/C35H48O7/c1-21(9-8-14-33(2,3)40)10-13-25-26(36)16-23(17-27(25)37)12-11-22-15-24-19-30-34(4,5)32(39)28(38)20-35(30,6)42-31(24)29(18-22)41-7/h10-12,15-18,28,30,32,36-40H,8-9,13-14,19-20H2,1-7H3/b12-11+,21-10+/t28-,30-,32-,35-/m1/s

2D Structure

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2D Structure of Schweinfurthin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9398 93.98%
Caco-2 - 0.8069 80.69%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6107 61.07%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8304 83.04%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.7893 78.93%
P-glycoprotein substrate + 0.6107 61.07%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7098 70.98%
CYP3A4 inhibition - 0.7767 77.67%
CYP2C9 inhibition - 0.6746 67.46%
CYP2C19 inhibition - 0.5089 50.89%
CYP2D6 inhibition - 0.8341 83.41%
CYP1A2 inhibition + 0.5723 57.23%
CYP2C8 inhibition + 0.7273 72.73%
CYP inhibitory promiscuity - 0.7919 79.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7386 73.86%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7237 72.37%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8946 89.46%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7473 74.73%
skin sensitisation - 0.8279 82.79%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8526 85.26%
Acute Oral Toxicity (c) III 0.3689 36.89%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.7701 77.01%
Thyroid receptor binding + 0.6264 62.64%
Glucocorticoid receptor binding + 0.7103 71.03%
Aromatase binding + 0.7191 71.91%
PPAR gamma + 0.7297 72.97%
Honey bee toxicity - 0.6865 68.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9893 98.93%

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 99.82% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.74% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 96.12% 92.68%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.54% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.75% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.19% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 92.44% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.22% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.11% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.08% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.82% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.71% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.62% 91.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.44% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.28% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.04% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.07% 96.00%
CHEMBL2581 P07339 Cathepsin D 84.72% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.53% 96.95%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.14% 96.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.88% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.72% 95.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.58% 89.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.19% 92.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.53% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.07% 89.05%

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.
Macaranga schweinfurthii

Cross-Links

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PubChem 643540
LOTUS LTS0055188
wikiData Q82124286