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Shearinine 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 b817af30-c51d-44fa-8191-a45f0b489051
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,19S,22S,26R,31R)-22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7(12),14,23-pentaene-2,17,25-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-17,20,29-30,42-43H,9-12,14-15,18H2,1-8H3,(H,38,41)/t20-,29?,30-,35+,36+,37+/m0/s1
InChI Key BNEJPYPRABKVPF-WXANPKMQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO7
Molecular Weight 617.80 g/mol
Exact Mass 617.33525284 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 5.48
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Shearinine P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9885 98.85%
Caco-2 - 0.7967 79.67%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7218 72.18%
OATP2B1 inhibitior - 0.7065 70.65%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6643 66.43%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.7749 77.49%
P-glycoprotein substrate + 0.6953 69.53%
CYP3A4 substrate + 0.7213 72.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8957 89.57%
CYP3A4 inhibition - 0.8392 83.92%
CYP2C9 inhibition - 0.7644 76.44%
CYP2C19 inhibition - 0.7413 74.13%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.5525 55.25%
CYP2C8 inhibition + 0.7055 70.55%
CYP inhibitory promiscuity - 0.8266 82.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4624 46.24%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.7171 71.71%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6096 60.96%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.8261 82.61%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.6603 66.03%
Acute Oral Toxicity (c) III 0.4952 49.52%
Estrogen receptor binding + 0.7543 75.43%
Androgen receptor binding + 0.7563 75.63%
Thyroid receptor binding + 0.6233 62.33%
Glucocorticoid receptor binding + 0.7875 78.75%
Aromatase binding + 0.7588 75.88%
PPAR gamma + 0.6911 69.11%
Honey bee toxicity - 0.7371 73.71%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9766 97.66%

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 98.99% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.91% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.23% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.59% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 93.22% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.79% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.04% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.65% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.44% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.67% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.13% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.79% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.31% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.93% 96.38%
CHEMBL4208 P20618 Proteasome component C5 84.45% 90.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.42% 89.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.28% 91.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.09% 98.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.73% 85.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 81.45% 93.00%

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 145721026
LOTUS LTS0060302
wikiData Q105100888