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Wwihqmxkphuikr-uvfbovlqsa-

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 af09a442-791e-490f-a184-dcb07cb4dab6
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-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O)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/C30H50O6/c1-17(7-10-21(31)25(2,3)36)18-11-12-27(5)19-8-9-20-28(6,24(34)35)22(32)15-23(33)30(20)16-29(19,30)14-13-26(18,27)4/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19+,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1
InChI Key WWIHQMXKPHUIKR-UVFBOVLQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H50O6
Molecular Weight 506.70 g/mol
Exact Mass 506.36073931 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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24-epi-Quadrangularic acid L
CHEMBL514459
WWIHQMXKPHUIKR-UVFBOVLQSA-
InChI=1/C30H50O6/c1-17(7-10-21(31)25(2,3)36)18-11-12-27(5)19-8-9-20-28(6,24(34)35)22(32)15-23(33)30(20)16-29(19,30)14-13-26(18,27)4/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19+,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1

2D Structure

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2D Structure of Wwihqmxkphuikr-uvfbovlqsa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9406 94.06%
Caco-2 - 0.6852 68.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6921 69.21%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8705 87.05%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5195 51.95%
P-glycoprotein inhibitior - 0.5859 58.59%
P-glycoprotein substrate + 0.5292 52.92%
CYP3A4 substrate + 0.6808 68.08%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8510 85.10%
CYP3A4 inhibition - 0.8129 81.29%
CYP2C9 inhibition - 0.7104 71.04%
CYP2C19 inhibition - 0.7620 76.20%
CYP2D6 inhibition - 0.9624 96.24%
CYP1A2 inhibition - 0.7953 79.53%
CYP2C8 inhibition - 0.6191 61.91%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7284 72.84%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9345 93.45%
Skin irritation + 0.5592 55.92%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6748 67.48%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5892 58.92%
skin sensitisation - 0.8005 80.05%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8082 80.82%
Acute Oral Toxicity (c) III 0.3885 38.85%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.7509 75.09%
Thyroid receptor binding + 0.5953 59.53%
Glucocorticoid receptor binding + 0.7156 71.56%
Aromatase binding + 0.7028 70.28%
PPAR gamma + 0.5733 57.33%
Honey bee toxicity - 0.7903 79.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9833 98.33%

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 99.39% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 96.20% 85.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.42% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.34% 96.95%
CHEMBL2581 P07339 Cathepsin D 89.65% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.27% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.17% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 87.69% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.27% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.16% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.23% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.42% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.37% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.45% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.08% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.88% 100.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 83.34% 87.16%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.16% 95.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.67% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.01% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.83% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.45% 96.77%
CHEMBL233 P35372 Mu opioid receptor 80.96% 97.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.91% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.58% 90.17%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%
CHEMBL236 P41143 Delta opioid receptor 80.26% 99.35%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.11% 95.17%

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
Gardenia jasminoides

Cross-Links

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PubChem 10649269
NPASS NPC56962
LOTUS LTS0098732
wikiData Q105204633