(Z,2R,3S,4R)-tricos-5-ene-1,2,3,4-tetrol

Details

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Internal ID 7590032f-06c4-4b29-a464-55b207af8aa3
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (Z,2R,3S,4R)-tricos-5-ene-1,2,3,4-tetrol
SMILES (Canonical) CCCCCCCCCCCCCCCCCC=CC(C(C(CO)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCC/C=C\[C@H]([C@@H]([C@@H](CO)O)O)O
InChI InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)23(27)22(26)20-24/h18-19,21-27H,2-17,20H2,1H3/b19-18-/t21-,22-,23+/m1/s1
InChI Key RHCDVIUYKKEJAD-LMUMXFAFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H46O4
Molecular Weight 386.60 g/mol
Exact Mass 386.33960994 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 7.10
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z,2R,3S,4R)-tricos-5-ene-1,2,3,4-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8136 81.36%
Caco-2 - 0.7581 75.81%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5872 58.72%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.9302 93.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7879 78.79%
BSEP inhibitior - 0.7338 73.38%
P-glycoprotein inhibitior - 0.7647 76.47%
P-glycoprotein substrate - 0.9244 92.44%
CYP3A4 substrate - 0.6091 60.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7608 76.08%
CYP3A4 inhibition - 0.8147 81.47%
CYP2C9 inhibition - 0.8548 85.48%
CYP2C19 inhibition - 0.8695 86.95%
CYP2D6 inhibition - 0.7995 79.95%
CYP1A2 inhibition - 0.5609 56.09%
CYP2C8 inhibition - 0.9156 91.56%
CYP inhibitory promiscuity - 0.8792 87.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7745 77.45%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8795 87.95%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9836 98.36%
Ames mutagenesis - 0.8264 82.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3979 39.79%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.7932 79.32%
skin sensitisation - 0.7720 77.20%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.9420 94.20%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.5717 57.17%
Acute Oral Toxicity (c) IV 0.7303 73.03%
Estrogen receptor binding - 0.5271 52.71%
Androgen receptor binding - 0.6976 69.76%
Thyroid receptor binding + 0.5556 55.56%
Glucocorticoid receptor binding - 0.5081 50.81%
Aromatase binding - 0.7541 75.41%
PPAR gamma + 0.5428 54.28%
Honey bee toxicity - 0.9852 98.52%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.5212 52.12%
Fish aquatic toxicity + 0.7501 75.01%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.40% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.00% 92.08%
CHEMBL2581 P07339 Cathepsin D 95.58% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.06% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.54% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 93.21% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.50% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 91.67% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.55% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.46% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.75% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.82% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.50% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 81.59% 98.03%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.12% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.69% 97.25%
CHEMBL1781 P11387 DNA topoisomerase I 80.61% 97.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.49% 86.67%

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.
Commiphora wightii

Cross-Links

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PubChem 154495932
LOTUS LTS0025447
wikiData Q105236275