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Gangetin

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 1b3c5ea3-43d4-4777-a5e4-140196a5b46b
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name 21-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)9-8-15-18-13-29-21-12-20-17(10-11-26(3,4)31-20)24(28-5)22(21)25(18)30-23(15)16/h6,8-12,18,25,27H,7,13H2,1-5H3
InChI Key FUNJPZFUOULIEZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28O5
Molecular Weight 420.50 g/mol
Exact Mass 420.19367399 g/mol
Topological Polar Surface Area (TPSA) 57.20 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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32986-79-1
21-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol
21-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(13),4(9),5,7,14,18,20-heptaen-6-ol
RefChem:142393
NSC250430
NSC 250430
CHEMBL530555
13-Methoxy-3,3-dimethyl-11-(3-methyl-2-butenyl)-7a,12a-dihydro-3H,7H-(1)benzofuro(3,2-c)pyrano(3,2-g)chromen-10-ol
13-Methoxy-3,3-dimethyl-11-(3-methyl-2-butenyl)-7a,12a-dihydro-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-10-ol
SCHEMBL23483682
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Gangetin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.7397 73.97%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7740 77.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8750 87.50%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9717 97.17%
P-glycoprotein inhibitior + 0.8089 80.89%
P-glycoprotein substrate + 0.5437 54.37%
CYP3A4 substrate + 0.6561 65.61%
CYP2C9 substrate + 0.5918 59.18%
CYP2D6 substrate + 0.3827 38.27%
CYP3A4 inhibition + 0.5421 54.21%
CYP2C9 inhibition + 0.7532 75.32%
CYP2C19 inhibition + 0.9045 90.45%
CYP2D6 inhibition - 0.7284 72.84%
CYP1A2 inhibition + 0.8437 84.37%
CYP2C8 inhibition + 0.7223 72.23%
CYP inhibitory promiscuity + 0.8659 86.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.7964 79.64%
Skin irritation - 0.7922 79.22%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6777 67.77%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7227 72.27%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7543 75.43%
Acute Oral Toxicity (c) III 0.5655 56.55%
Estrogen receptor binding + 0.9415 94.15%
Androgen receptor binding + 0.7150 71.50%
Thyroid receptor binding + 0.7989 79.89%
Glucocorticoid receptor binding + 0.8253 82.53%
Aromatase binding + 0.5837 58.37%
PPAR gamma + 0.8576 85.76%
Honey bee toxicity - 0.7668 76.68%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9838 98.38%

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 99.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.89% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.74% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.28% 93.99%
CHEMBL2581 P07339 Cathepsin D 90.07% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.96% 99.15%
CHEMBL226 P30542 Adenosine A1 receptor 89.42% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.26% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.38% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 86.47% 94.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.09% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.76% 97.14%
CHEMBL2535 P11166 Glucose transporter 84.60% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.47% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.82% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 82.41% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 82.19% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.68% 91.07%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 80.61% 91.49%

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.
There are no matching plants.

Cross-Links

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PubChem 317611
LOTUS LTS0117338
wikiData Q82933930