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Sapinsignoid C

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 dc35e03a-73c4-40c2-a355-3a8878213c88
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)-6-oxotetradeca-2,4-dienoate
SMILES (Canonical) CCCCCCCCC(=O)C=CC=CC(=O)OC12CC(C3(C(C1C2(C)COC(=O)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)C
SMILES (Isomeric) CCCCCCCCC(=O)/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
InChI InChI=1S/C36H50O9/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/h12-13,15-18,24,28-29,31,37,42-43H,6-11,14,19-22H2,1-5H3/b15-12+,16-13+/t24-,28+,29-,31-,33-,34-,35+,36-/m1/s1
InChI Key GYANTJGKRSMADS-UVXJJLEESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H50O9
Molecular Weight 626.80 g/mol
Exact Mass 626.34548317 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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CHEMBL2042142

2D Structure

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2D Structure of Sapinsignoid C

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 - 0.8158 81.58%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7227 72.27%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6119 61.19%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.7966 79.66%
P-glycoprotein substrate + 0.6410 64.10%
CYP3A4 substrate + 0.7184 71.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9209 92.09%
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 + 0.6976 69.76%
CYP inhibitory promiscuity - 0.8805 88.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9205 92.05%
Skin irritation + 0.4897 48.97%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7642 76.42%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6450 64.50%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5752 57.52%
Acute Oral Toxicity (c) III 0.4829 48.29%
Estrogen receptor binding + 0.8085 80.85%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding + 0.5600 56.00%
Glucocorticoid receptor binding + 0.7739 77.39%
Aromatase binding + 0.6697 66.97%
PPAR gamma + 0.6061 60.61%
Honey bee toxicity - 0.8007 80.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6976 69.76%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.53% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 98.41% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 97.70% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 97.14% 89.63%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.35% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 93.44% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.21% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.01% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.69% 86.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.68% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.56% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.31% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.43% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.32% 92.50%
CHEMBL325 Q13547 Histone deacetylase 1 87.04% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.62% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.44% 97.09%
CHEMBL3045 P05771 Protein kinase C beta 85.37% 97.63%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.35% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.73% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.88% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.53% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.78% 92.94%
CHEMBL4208 P20618 Proteasome component C5 82.15% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.91% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.76% 82.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.87% 82.69%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.71% 97.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.50% 92.08%

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 57408528
LOTUS LTS0085763
wikiData Q105023492