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quadrangularic acid K

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 b04bed72-240a-4430-bc55-1975cdc3b9df
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-[(Z,2R)-6-hydroxy-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)O)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)O)[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/C30H48O5/c1-18(8-7-12-25(2,3)35)19-11-13-27(5)20-9-10-21-28(6,24(33)34)22(31)16-23(32)30(21)17-29(20,30)15-14-26(19,27)4/h7,12,18-23,31-32,35H,8-11,13-17H2,1-6H3,(H,33,34)/b12-7-/t18-,19-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1
InChI Key FHXLGIIQMAKDCP-CHXITZBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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CHEMBL473038
FHXLGIIQMAKDCP-CHXITZBTSA-
InChI=1/C30H48O5/c1-18(8-7-12-25(2,3)35)19-11-13-27(5)20-9-10-21-28(6,24(33)34)22(31)16-23(32)30(21)17-29(20,30)15-14-26(19,27)4/h7,12,18-23,31-32,35H,8-11,13-17H2,1-6H3,(H,33,34)/b12-7-/t18-,19-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1

2D Structure

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2D Structure of quadrangularic acid K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9808 98.08%
Caco-2 - 0.6823 68.23%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6708 67.08%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.8824 88.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7866 78.66%
P-glycoprotein inhibitior - 0.5920 59.20%
P-glycoprotein substrate - 0.5516 55.16%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.8087 80.87%
CYP2C9 inhibition - 0.7247 72.47%
CYP2C19 inhibition - 0.8218 82.18%
CYP2D6 inhibition - 0.9639 96.39%
CYP1A2 inhibition - 0.8275 82.75%
CYP2C8 inhibition - 0.5676 56.76%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7087 70.87%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9536 95.36%
Skin irritation + 0.5917 59.17%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.7319 73.19%
Human Ether-a-go-go-Related Gene inhibition - 0.3921 39.21%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7558 75.58%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8168 81.68%
Acute Oral Toxicity (c) I 0.6662 66.62%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding + 0.6737 67.37%
Glucocorticoid receptor binding + 0.7760 77.60%
Aromatase binding + 0.7673 76.73%
PPAR gamma + 0.5450 54.50%
Honey bee toxicity - 0.7916 79.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9938 99.38%

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 98.56% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.26% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.01% 96.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.64% 96.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.40% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.77% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.68% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.40% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.08% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.77% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.49% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.06% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.91% 98.75%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 85.70% 82.05%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.62% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 84.88% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.99% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 83.64% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.56% 100.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 81.65% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.62% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.19% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.99% 90.17%
CHEMBL5028 O14672 ADAM10 80.66% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.07% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.02% 97.47%

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 10814872
NPASS NPC201763
LOTUS LTS0219763
wikiData Q104995497