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Mahmoodin

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 1e8b7b69-10c5-4fbf-9476-a7c3182d43cd
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-(2-hydroxyethoxy)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H38O8/c1-18(32)37-24-15-21-26(2,3)23(33)8-10-27(21,4)20-7-11-28(5)22(29(20,24)6)16-25(34)38-30(28,36-14-12-31)19-9-13-35-17-19/h8-10,13,16-17,20-21,24,31H,7,11-12,14-15H2,1-6H3/t20-,21+,24-,27-,28-,29-,30+/m1/s1
InChI Key HGUQPCAWIZIAKO-GALXXUDFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O8
Molecular Weight 526.60 g/mol
Exact Mass 526.25666817 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.47
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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17-Glycolyldeoxygedunin
140163-23-1
Gedunin, 17-glycolyldeoxy-
CHEMBL488927
DTXSID30930725
[(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-(2-hydroxyethoxy)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] acetate
1-(Furan-3-yl)-1-(2-hydroxyethoxy)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1H-phenanthro[2,1-c]pyran-5-yl acetate
D-Home-24-nor-17-oxachola-1,14,20-22-tetraene-3,16-dione, 7-(acetyloxy)-21,23-epoxy-17a-(2-hydroxyethoxy)-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17aalpha)-
D-Homo-24-nor-17-oxachola-1,14,20,22-tetraene-3,16-dione, 7-(acetyloxy)-21,23-epoxy-17a-(2-hydroxyethoxy)-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17aalpha)-

2D Structure

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2D Structure of Mahmoodin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9824 98.24%
Caco-2 - 0.7104 71.04%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8443 84.43%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior - 0.3771 37.71%
OATP1B3 inhibitior - 0.3221 32.21%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9756 97.56%
P-glycoprotein inhibitior + 0.8552 85.52%
P-glycoprotein substrate + 0.5878 58.78%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition + 0.7618 76.18%
CYP2C9 inhibition - 0.7279 72.79%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.8418 84.18%
CYP2C8 inhibition + 0.7009 70.09%
CYP inhibitory promiscuity - 0.8656 86.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4343 43.43%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.6132 61.32%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8953 89.53%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6138 61.38%
skin sensitisation - 0.8586 85.86%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5879 58.79%
Acute Oral Toxicity (c) I 0.5993 59.93%
Estrogen receptor binding + 0.8414 84.14%
Androgen receptor binding + 0.7315 73.15%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.8712 87.12%
Aromatase binding + 0.8068 80.68%
PPAR gamma + 0.7401 74.01%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9700 97.00%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.39% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.39% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.05% 97.25%
CHEMBL5028 O14672 ADAM10 85.62% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.58% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 84.53% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.11% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.99% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL2581 P07339 Cathepsin D 82.47% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.23% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.81% 86.33%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.47% 97.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.46% 89.67%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.45% 95.71%

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.
Azadirachta indica

Cross-Links

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PubChem 126566
LOTUS LTS0135852
wikiData Q82906142