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Erinacine P

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 f4ebc1b9-69b3-4770-b1e6-aaa3626072a9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate
SMILES (Canonical) CC(C)C1=C2C3CC(C(=CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O)OC(=O)C
SMILES (Isomeric) CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C=O)OC(=O)C
InChI InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
InChI Key SEBFACPAABUJNW-JGSLRZJPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O8
Molecular Weight 492.60 g/mol
Exact Mass 492.27231823 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL21003711
CHEBI:168778
DTXSID101099544
(3aR,5aR,6S,9R,10aR)-9-(Acetyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(beta-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde
[(3aR,5aR,6S,9R,10aR)-8-ormyl-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-9-yl] acetate
291532-17-7

2D Structure

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2D Structure of Erinacine P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9164 91.64%
Caco-2 - 0.7116 71.16%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8469 84.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7875 78.75%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6850 68.50%
BSEP inhibitior + 0.8232 82.32%
P-glycoprotein inhibitior - 0.5094 50.94%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6890 68.90%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8940 89.40%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.6983 69.83%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.7974 79.74%
CYP2C8 inhibition + 0.4575 45.75%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6659 66.59%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9510 95.10%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7001 70.01%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7791 77.91%
Acute Oral Toxicity (c) III 0.4835 48.35%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.6163 61.63%
Thyroid receptor binding - 0.5282 52.82%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.6556 65.56%
PPAR gamma + 0.6305 63.05%
Honey bee toxicity - 0.5937 59.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9868 98.68%

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 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.72% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.82% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.75% 89.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 88.28% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.48% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.80% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.44% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.39% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.74% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.65% 92.88%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.59% 100.00%
CHEMBL5028 O14672 ADAM10 83.45% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.86% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.15% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.27% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.19% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.14% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.02% 89.44%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.00% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 80.73% 95.93%

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.
There are no matching plants.

Cross-Links

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PubChem 15886639
LOTUS LTS0184275
wikiData Q77375707