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Madhusalmone

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 f993e6bd-6797-4bd6-b797-1fb243baf4a4
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones
IUPAC Name 13,26-dimethoxy-10,23-bis(3,4,5-trimethoxyphenyl)-2,4,8,15,17,21-hexaoxapentacyclo[16.8.0.05,14.07,12.020,25]hexacosa-1(18),5(14),6,9,12,19,22,25-octaene-11,24-dione
SMILES (Canonical) COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCOC5=C(C(=C6C(=C5)OC=C(C6=O)C7=CC(=C(C(=C7)OC)OC)OC)OC)OCO4
SMILES (Isomeric) COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCOC5=C(C(=C6C(=C5)OC=C(C6=O)C7=CC(=C(C(=C7)OC)OC)OC)OC)OCO4
InChI InChI=1S/C40H36O16/c1-43-25-9-19(10-26(44-2)35(25)47-5)21-15-51-23-13-29-37(39(49-7)31(23)33(21)41)55-17-54-30-14-24-32(40(50-8)38(30)56-18-53-29)34(42)22(16-52-24)20-11-27(45-3)36(48-6)28(12-20)46-4/h9-16H,17-18H2,1-8H3
InChI Key FFVBCRJYIPNWDG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H36O16
Molecular Weight 772.70 g/mol
Exact Mass 772.20033506 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.45
H-Bond Acceptor 16
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Madhusalmone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9605 96.05%
Caco-2 - 0.8001 80.01%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6780 67.80%
OATP2B1 inhibitior - 0.7079 70.79%
OATP1B1 inhibitior + 0.9718 97.18%
OATP1B3 inhibitior + 0.9755 97.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9356 93.56%
P-glycoprotein inhibitior + 0.8730 87.30%
P-glycoprotein substrate - 0.8986 89.86%
CYP3A4 substrate + 0.5455 54.55%
CYP2C9 substrate - 0.8423 84.23%
CYP2D6 substrate - 0.8020 80.20%
CYP3A4 inhibition + 0.5310 53.10%
CYP2C9 inhibition - 0.5939 59.39%
CYP2C19 inhibition - 0.5171 51.71%
CYP2D6 inhibition - 0.9306 93.06%
CYP1A2 inhibition - 0.7332 73.32%
CYP2C8 inhibition - 0.6125 61.25%
CYP inhibitory promiscuity + 0.7016 70.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5592 55.92%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.8919 89.19%
Skin irritation - 0.8328 83.28%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.5354 53.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9352 93.52%
Micronuclear + 0.7574 75.74%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8411 84.11%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5428 54.28%
Acute Oral Toxicity (c) III 0.6405 64.05%
Estrogen receptor binding + 0.8114 81.14%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.5928 59.28%
Glucocorticoid receptor binding + 0.8181 81.81%
Aromatase binding + 0.6989 69.89%
PPAR gamma + 0.6900 69.00%
Honey bee toxicity - 0.7078 70.78%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9407 94.07%

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
CHEMBL4302 P08183 P-glycoprotein 1 98.74% 92.98%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.47% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.66% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.93% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.01% 89.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 90.90% 82.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.92% 80.96%
CHEMBL2581 P07339 Cathepsin D 88.76% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.13% 92.62%
CHEMBL4040 P28482 MAP kinase ERK2 85.34% 83.82%
CHEMBL5747 Q92793 CREB-binding protein 85.19% 95.12%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.23% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.55% 96.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 83.50% 85.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.96% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.53% 96.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.49% 94.03%
CHEMBL4208 P20618 Proteasome component C5 82.48% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.32% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.95% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.76% 94.45%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.48% 95.53%

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.
Asparagus setaceus
Madhuca longifolia
Plectranthus amboinicus

Cross-Links

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PubChem 102072575
NPASS NPC84258
LOTUS LTS0044107
wikiData Q104994695