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quadrangularic acid H

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 c22322bf-4daa-4a3d-ab30-54bfc1b51d07
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)-15-[(1R)-1-carboxy-5-methyl-4-oxohex-5-enyl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(=C)C(=O)CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)C(=O)O
SMILES (Isomeric) CC(=C)C(=O)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)O)O)O)C)C)C(=O)O
InChI InChI=1S/C30H44O7/c1-16(2)19(31)7-6-17(24(34)35)18-10-11-27(4)20-8-9-21-28(5,25(36)37)22(32)14-23(33)30(21)15-29(20,30)13-12-26(18,27)3/h17-18,20-23,32-33H,1,6-15H2,2-5H3,(H,34,35)(H,36,37)/t17-,18-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1
InChI Key NLELKFNNSPFKBZ-KIOOGCJKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H44O7
Molecular Weight 516.70 g/mol
Exact Mass 516.30870374 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL515770
NLELKFNNSPFKBZ-KIOOGCJKSA-
InChI=1/C30H44O7/c1-16(2)19(31)7-6-17(24(34)35)18-10-11-27(4)20-8-9-21-28(5,25(36)37)22(32)14-23(33)30(21)15-29(20,30)13-12-26(18,27)3/h17-18,20-23,32-33H,1,6-15H2,2-5H3,(H,34,35)(H,36,37)/t17-,18-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1

2D Structure

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2D Structure of quadrangularic acid H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9741 97.41%
Caco-2 - 0.6587 65.87%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6328 63.28%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8642 86.42%
OATP1B3 inhibitior + 0.8235 82.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7803 78.03%
BSEP inhibitior + 0.6920 69.20%
P-glycoprotein inhibitior - 0.5105 51.05%
P-glycoprotein substrate + 0.5193 51.93%
CYP3A4 substrate + 0.6787 67.87%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.7594 75.94%
CYP2C9 inhibition - 0.7632 76.32%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.8768 87.68%
CYP2C8 inhibition + 0.4626 46.26%
CYP inhibitory promiscuity - 0.9065 90.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9394 93.94%
Skin irritation + 0.6149 61.49%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6540 65.40%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation - 0.7868 78.68%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8285 82.85%
Acute Oral Toxicity (c) I 0.5514 55.14%
Estrogen receptor binding + 0.7001 70.01%
Androgen receptor binding + 0.7779 77.79%
Thyroid receptor binding + 0.5908 59.08%
Glucocorticoid receptor binding + 0.6969 69.69%
Aromatase binding + 0.7454 74.54%
PPAR gamma + 0.6268 62.68%
Honey bee toxicity - 0.7866 78.66%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.81% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.88% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.34% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.88% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.87% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 92.79% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.07% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.95% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.10% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.00% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.64% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.53% 98.75%
CHEMBL2514 O95665 Neurotensin receptor 2 84.40% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.88% 91.24%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 83.83% 93.07%
CHEMBL1951 P21397 Monoamine oxidase A 83.68% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.59% 96.61%
CHEMBL2581 P07339 Cathepsin D 83.58% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.39% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.34% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.65% 97.21%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.49% 96.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.95% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.89% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.68% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.53% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.40% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.13% 95.89%

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 10768191
NPASS NPC71706
LOTUS LTS0274628
wikiData Q105181299