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NCGC00380560-01_C26H32O9_Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,4H,10aH)-trione, 8-(3-furanyl)decahydro-5,6-dihydroxy-1,1,5a,7a,11b-pentamethyl-

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 dfcea3ef-55b7-46a6-a0a3-108f1b6c725a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name 7-(furan-3-yl)-10,13-dihydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
SMILES (Canonical) CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)C(CC4(C35C(O5)C(=O)OC4C6=COC=C6)C)O)C)C
SMILES (Isomeric) CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)C(CC4(C35C(O5)C(=O)OC4C6=COC=C6)C)O)C)C
InChI InChI=1S/C26H32O9/c1-22(2)14-8-16(29)25(5)18(24(14,4)15(28)9-17(30)34-22)13(27)10-23(3)19(12-6-7-32-11-12)33-21(31)20-26(23,25)35-20/h6-7,11,13-15,18-20,27-28H,8-10H2,1-5H3
InChI Key ITMCBHIQGZAEPX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H32O9
Molecular Weight 488.50 g/mol
Exact Mass 488.20463259 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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AKOS040739867
NCGC00380560-01
NCGC00380560-01_C26H32O9_Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,4H,10aH)-trione, 8-(3-furanyl)decahydro-5,6-dihydroxy-1,1,5a,7a,11b-pentamethyl-

2D Structure

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2D Structure of NCGC00380560-01_C26H32O9_Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,4H,10aH)-trione, 8-(3-furanyl)decahydro-5,6-dihydroxy-1,1,5a,7a,11b-pentamethyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9554 95.54%
Caco-2 - 0.7335 73.35%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6493 64.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3520 35.20%
OATP1B3 inhibitior - 0.2448 24.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7303 73.03%
P-glycoprotein inhibitior - 0.4310 43.10%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6593 65.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8120 81.20%
CYP3A4 inhibition + 0.7008 70.08%
CYP2C9 inhibition - 0.8316 83.16%
CYP2C19 inhibition - 0.8467 84.67%
CYP2D6 inhibition - 0.9332 93.32%
CYP1A2 inhibition - 0.8774 87.74%
CYP2C8 inhibition + 0.5457 54.57%
CYP inhibitory promiscuity - 0.9499 94.99%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4898 48.98%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8581 85.81%
Skin irritation - 0.6775 67.75%
Skin corrosion - 0.8875 88.75%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4719 47.19%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6067 60.67%
Acute Oral Toxicity (c) I 0.5221 52.21%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.7984 79.84%
Thyroid receptor binding + 0.6470 64.70%
Glucocorticoid receptor binding + 0.7936 79.36%
Aromatase binding + 0.7803 78.03%
PPAR gamma + 0.6096 60.96%
Honey bee toxicity - 0.8148 81.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9748 97.48%

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 97.50% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.80% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 95.73% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.15% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.73% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.31% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.54% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.88% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.79% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.76% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.97% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.09% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.98% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.78% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.43% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 80.40% 95.92%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.12% 91.23%

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.
Clausena excavata

Cross-Links

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PubChem 14488270
LOTUS LTS0178119
wikiData Q105120126