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Avnxwypjfufaoz-ohnzcqhasa-

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 3bf78797-2ca7-4d35-88a3-66e0f9af0330
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2C(CC5C3(C4)C(CC(C5(C)C(=O)O)O)O)O)C)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)O)C)C
InChI InChI=1S/C31H50O5/c1-17(2)18(3)8-9-19(4)20-10-11-28(6)25-21(32)14-22-29(7,26(35)36)23(33)15-24(34)31(22)16-30(25,31)13-12-27(20,28)5/h17,19-25,32-34H,3,8-16H2,1-2,4-7H3,(H,35,36)/t19-,20-,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChI Key AVNXWYPJFUFAOZ-OHNZCQHASA-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) 98.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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AVNXWYPJFUFAOZ-OHNZCQHASA-
24-Methylene-1alpha,3beta,7beta-trihydroxy-5alpha-cycloartane-28-oic acid
InChI=1/C31H50O5/c1-17(2)18(3)8-9-19(4)20-10-11-28(6)25-21(32)14-22-29(7,26(35)36)23(33)15-24(34)31(22)16-30(25,31)13-12-27(20,28)5/h17,19-25,32-34H,3,8-16H2,1-2,4-7H3,(H,35,36)/t19-,20-,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1

2D Structure

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2D Structure of Avnxwypjfufaoz-ohnzcqhasa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 - 0.6658 66.58%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6260 62.60%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior - 0.3155 31.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5113 51.13%
P-glycoprotein inhibitior - 0.5606 56.06%
P-glycoprotein substrate + 0.5376 53.76%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 0.6653 66.53%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.8183 81.83%
CYP2C9 inhibition - 0.6599 65.99%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.8511 85.11%
CYP2C8 inhibition - 0.6155 61.55%
CYP inhibitory promiscuity - 0.8359 83.59%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6872 68.72%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9264 92.64%
Skin irritation + 0.5768 57.68%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.7343 73.43%
Human Ether-a-go-go-Related Gene inhibition - 0.6019 60.19%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5892 58.92%
skin sensitisation - 0.7037 70.37%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6994 69.94%
Acute Oral Toxicity (c) I 0.7268 72.68%
Estrogen receptor binding + 0.7087 70.87%
Androgen receptor binding + 0.7529 75.29%
Thyroid receptor binding + 0.6480 64.80%
Glucocorticoid receptor binding + 0.7416 74.16%
Aromatase binding + 0.7069 70.69%
PPAR gamma + 0.6126 61.26%
Honey bee toxicity - 0.8025 80.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7400 74.00%
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 99.76% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.72% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.03% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 91.40% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.12% 85.31%
CHEMBL3837 P07711 Cathepsin L 90.34% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.16% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.71% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.69% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.61% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.45% 91.19%
CHEMBL274 P51681 C-C chemokine receptor type 5 88.34% 98.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.92% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.53% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.40% 96.47%
CHEMBL233 P35372 Mu opioid receptor 85.96% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.95% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.77% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.65% 98.95%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.46% 96.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.50% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.46% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.69% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.01% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.95% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.93% 89.05%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.76% 87.16%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.20% 93.56%

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 10720258
NPASS NPC263135
LOTUS LTS0008119
wikiData Q104919666