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quadrangularic acid J

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 cfc518de-97a9-4ac8-8d1e-ef3a3073b374
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
SMILES (Isomeric) C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
InChI InChI=1S/C31H50O5/c1-19(9-8-13-26(2,3)36-7)20-12-14-28(5)21-10-11-22-29(6,25(34)35)23(32)17-24(33)31(22)18-30(21,31)16-15-27(20,28)4/h8,13,19-24,32-33H,9-12,14-18H2,1-7H3,(H,34,35)/b13-8+/t19-,20-,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1
InChI Key CJMHKPWFQAETJT-JPBBCIATSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL472834
CJMHKPWFQAETJT-JPBBCIATSA-
InChI=1/C31H50O5/c1-19(9-8-13-26(2,3)36-7)20-12-14-28(5)21-10-11-22-29(6,25(34)35)23(32)17-24(33)31(22)18-30(21,31)16-15-27(20,28)4/h8,13,19-24,32-33H,9-12,14-18H2,1-7H3,(H,34,35)/b13-8+/t19-,20-,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1

2D Structure

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2D Structure of quadrangularic acid J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 - 0.6907 69.07%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6959 69.59%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8398 83.98%
OATP1B3 inhibitior - 0.3192 31.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8530 85.30%
P-glycoprotein inhibitior - 0.5275 52.75%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.7689 76.89%
CYP2C9 inhibition + 0.5205 52.05%
CYP2C19 inhibition - 0.7159 71.59%
CYP2D6 inhibition - 0.9563 95.63%
CYP1A2 inhibition - 0.7779 77.79%
CYP2C8 inhibition + 0.4594 45.94%
CYP inhibitory promiscuity - 0.8495 84.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9483 94.83%
Skin irritation - 0.5247 52.47%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.7028 70.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3710 37.10%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8088 80.88%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7832 78.32%
Acute Oral Toxicity (c) I 0.4654 46.54%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7393 73.93%
Thyroid receptor binding + 0.6457 64.57%
Glucocorticoid receptor binding + 0.7432 74.32%
Aromatase binding + 0.7566 75.66%
PPAR gamma + 0.5658 56.58%
Honey bee toxicity - 0.7252 72.52%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.42% 96.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.61% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.69% 96.61%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.78% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.74% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.20% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.75% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.11% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.68% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.29% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.78% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.29% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.24% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.23% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.19% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.82% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL2581 P07339 Cathepsin D 82.40% 98.95%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 82.25% 82.05%
CHEMBL5028 O14672 ADAM10 81.75% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.93% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.91% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%

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.
Combretum quadrangulare

Cross-Links

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PubChem 10815332
NPASS NPC263729
LOTUS LTS0240612
wikiData Q104961369