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quadrangularic acid G

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 861d096d-53d2-4019-8860-8beddd810269
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (2R,5S)-2-[(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7-methoxycarbonyl-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-5-hydroxy-6-methylhept-6-enoic acid
SMILES (Canonical) CC(=C)C(CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC)O)O)C)C)C(=O)O)O
SMILES (Isomeric) CC(=C)[C@H](CC[C@H]([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)OC)O)O)C)C)C(=O)O)O
InChI InChI=1S/C31H48O7/c1-17(2)20(32)8-7-18(25(35)36)19-11-12-28(4)21-9-10-22-29(5,26(37)38-6)23(33)15-24(34)31(22)16-30(21,31)14-13-27(19,28)3/h18-24,32-34H,1,7-16H2,2-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1
InChI Key KALMVCDXDQYBPA-ZZZHHLRKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H48O7
Molecular Weight 532.70 g/mol
Exact Mass 532.34000387 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL500032
KALMVCDXDQYBPA-ZZZHHLRKSA-
InChI=1/C31H48O7/c1-17(2)20(32)8-7-18(25(35)36)19-11-12-28(4)21-9-10-22-29(5,26(37)38-6)23(33)15-24(34)31(22)16-30(21,31)14-13-27(19,28)3/h18-24,32-34H,1,7-16H2,2-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1

2D Structure

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2D Structure of quadrangularic acid G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9740 97.40%
Caco-2 - 0.6837 68.37%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6495 64.95%
OATP2B1 inhibitior - 0.5673 56.73%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior - 0.2477 24.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8303 83.03%
BSEP inhibitior - 0.4598 45.98%
P-glycoprotein inhibitior - 0.4685 46.85%
P-glycoprotein substrate + 0.5963 59.63%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.6508 65.08%
CYP2D6 substrate - 0.8550 85.50%
CYP3A4 inhibition - 0.7431 74.31%
CYP2C9 inhibition - 0.5933 59.33%
CYP2C19 inhibition - 0.7907 79.07%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.7911 79.11%
CYP2C8 inhibition + 0.4921 49.21%
CYP inhibitory promiscuity - 0.8700 87.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7057 70.57%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9251 92.51%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7230 72.30%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6459 64.59%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7545 75.45%
Acute Oral Toxicity (c) I 0.3832 38.32%
Estrogen receptor binding + 0.7163 71.63%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.5456 54.56%
Glucocorticoid receptor binding + 0.6675 66.75%
Aromatase binding + 0.7350 73.50%
PPAR gamma + 0.5920 59.20%
Honey bee toxicity - 0.6442 64.42%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.93% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.42% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.13% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.83% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.70% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.89% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.42% 95.17%
CHEMBL2581 P07339 Cathepsin D 88.30% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.80% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.62% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.42% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.77% 100.00%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 84.77% 93.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.54% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.53% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.49% 97.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.36% 95.50%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL233 P35372 Mu opioid receptor 82.23% 97.93%
CHEMBL221 P23219 Cyclooxygenase-1 82.03% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.52% 96.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.46% 94.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.09% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.78% 91.24%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.63% 97.86%

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 10840004
NPASS NPC37047
LOTUS LTS0129426
wikiData Q105137893