Sinensol G

Details

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Internal ID 597d53dd-3524-4629-bb23-5e77715b229d
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name 7-methoxy-3-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol
SMILES (Canonical) CC(=CCC1=C(C=C2CCC3=C(C2=C1)C(=CC(=C3)OC)O)O)C
SMILES (Isomeric) CC(=CCC1=C(C=C2CCC3=C(C2=C1)C(=CC(=C3)OC)O)O)C
InChI InChI=1S/C20H22O3/c1-12(2)4-5-14-9-17-13(10-18(14)21)6-7-15-8-16(23-3)11-19(22)20(15)17/h4,8-11,21-22H,5-7H2,1-3H3
InChI Key WCNJIPCUWRSMHU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H22O3
Molecular Weight 310.40 g/mol
Exact Mass 310.15689456 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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7-methoxy-3-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol

2D Structure

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2D Structure of Sinensol G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.8399 83.99%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8090 80.90%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.9078 90.78%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8753 87.53%
P-glycoprotein inhibitior - 0.5244 52.44%
P-glycoprotein substrate - 0.8364 83.64%
CYP3A4 substrate + 0.5056 50.56%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.4942 49.42%
CYP3A4 inhibition - 0.7700 77.00%
CYP2C9 inhibition + 0.7912 79.12%
CYP2C19 inhibition + 0.8573 85.73%
CYP2D6 inhibition - 0.6198 61.98%
CYP1A2 inhibition + 0.9177 91.77%
CYP2C8 inhibition - 0.6666 66.66%
CYP inhibitory promiscuity + 0.9176 91.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8275 82.75%
Carcinogenicity (trinary) Non-required 0.6641 66.41%
Eye corrosion - 0.9905 99.05%
Eye irritation + 0.7429 74.29%
Skin irritation - 0.7585 75.85%
Skin corrosion - 0.9181 91.81%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7260 72.60%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7003 70.03%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5333 53.33%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.9323 93.23%
Androgen receptor binding + 0.6615 66.15%
Thyroid receptor binding + 0.7593 75.93%
Glucocorticoid receptor binding + 0.8517 85.17%
Aromatase binding + 0.6533 65.33%
PPAR gamma + 0.9055 90.55%
Honey bee toxicity - 0.8829 88.29%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9940 99.40%

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 99.31% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.71% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 95.60% 92.68%
CHEMBL1951 P21397 Monoamine oxidase A 94.16% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 92.67% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.14% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.54% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.97% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.85% 99.17%
CHEMBL4208 P20618 Proteasome component C5 87.68% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.31% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 86.28% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.60% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.29% 91.71%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.29% 96.12%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.62% 91.07%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.58% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.53% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.41% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.90% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.87% 92.62%
CHEMBL2535 P11166 Glucose transporter 81.49% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.06% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.02% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.77% 93.40%

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.
Spiranthes vernalis

Cross-Links

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PubChem 11001405
LOTUS LTS0045020
wikiData Q105301902