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Sapinsignoid A

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 c7939f1c-dcf1-4ed7-9175-810fce83de91
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
IUPAC Name [(1R,2S,6R,10S,11R,12S,13S,15R)-12-(acetyloxymethyl)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E,6R)-6-hydroxytetradeca-2,4-dienoate
SMILES (Canonical) CCCCCCCCC(C=CC=CC(=O)OC12CC(C3(C(C1C2(C)COC(=O)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C)O
SMILES (Isomeric) CCCCCCCC[C@H](/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1[C@@]2(C)COC(=O)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C)O
InChI InChI=1S/C36H52O9/c1-6-7-8-9-10-11-14-27(39)15-12-13-16-30(40)45-35-19-24(3)36(43)28(31(35)33(35,5)22-44-25(4)38)18-26(21-37)20-34(42)29(36)17-23(2)32(34)41/h12-13,15-18,24,27-29,31,37,39,42-43H,6-11,14,19-22H2,1-5H3/b15-12+,16-13+/t24-,27-,28+,29-,31-,33-,34-,35+,36-/m1/s1
InChI Key YTMXKWFNNGHMHW-RMRDEULQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H52O9
Molecular Weight 628.80 g/mol
Exact Mass 628.36113323 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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CHEMBL2042140

2D Structure

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2D Structure of Sapinsignoid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9664 96.64%
Caco-2 - 0.8333 83.33%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7227 72.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6119 61.19%
BSEP inhibitior + 0.9627 96.27%
P-glycoprotein inhibitior + 0.7673 76.73%
P-glycoprotein substrate + 0.6753 67.53%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9175 91.75%
CYP3A4 inhibition - 0.7683 76.83%
CYP2C9 inhibition + 0.6560 65.60%
CYP2C19 inhibition - 0.8660 86.60%
CYP2D6 inhibition - 0.9229 92.29%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.6815 68.15%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9198 91.98%
Skin irritation + 0.4897 48.97%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7939 79.39%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5825 58.25%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4880 48.80%
Acute Oral Toxicity (c) III 0.4829 48.29%
Estrogen receptor binding + 0.8205 82.05%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding + 0.7565 75.65%
Aromatase binding + 0.6791 67.91%
PPAR gamma + 0.6226 62.26%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6031 60.31%
Fish aquatic toxicity + 0.9813 98.13%

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
CHEMBL299 P17252 Protein kinase C alpha 99.03% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.97% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.40% 94.45%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.88% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.65% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.26% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.17% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.91% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 88.97% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.95% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 87.03% 92.50%
CHEMBL3045 P05771 Protein kinase C beta 86.19% 97.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.95% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.62% 89.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.18% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.48% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.32% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.15% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.50% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.36% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.25% 92.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.16% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.01% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.82% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.22% 94.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.91% 97.50%

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.
Falconeria insignis

Cross-Links

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PubChem 57408526
LOTUS LTS0179542
wikiData Q105361722