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Shearinine M

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 0504a4b9-50b1-4835-b0cd-6e5d6a6294e7
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S,3R,8R,12S,15S,21S,22R)-12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),5,10,18,20(28),26,29-heptaen-9-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H45NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h10,14-18,28-29,31,38,40-42H,9,11-13H2,1-8H3/t18-,28+,29+,31-,35+,36+,37+/m0/s1
InChI Key OZIVHSJFKVJUEY-HHKIDYJJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO6
Molecular Weight 599.80 g/mol
Exact Mass 599.32468816 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.72
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Shearinine M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 - 0.8057 80.57%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5652 56.52%
OATP2B1 inhibitior - 0.7098 70.98%
OATP1B1 inhibitior + 0.8383 83.83%
OATP1B3 inhibitior + 0.9375 93.75%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.7888 78.88%
P-glycoprotein substrate + 0.7283 72.83%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8394 83.94%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9106 91.06%
CYP2C8 inhibition + 0.7641 76.41%
CYP inhibitory promiscuity - 0.6863 68.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4773 47.73%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.6857 68.57%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6089 60.89%
Human Ether-a-go-go-Related Gene inhibition - 0.4471 44.71%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5322 53.22%
skin sensitisation - 0.7958 79.58%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6712 67.12%
Acute Oral Toxicity (c) III 0.5447 54.47%
Estrogen receptor binding + 0.7957 79.57%
Androgen receptor binding + 0.7484 74.84%
Thyroid receptor binding + 0.6294 62.94%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.7371 73.71%
PPAR gamma + 0.7340 73.40%
Honey bee toxicity - 0.7293 72.93%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9786 97.86%

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 99.35% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.97% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.21% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.37% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.74% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.97% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 93.72% 94.75%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.25% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.49% 93.40%
CHEMBL1902 P62942 FK506-binding protein 1A 91.05% 97.05%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.70% 94.80%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.58% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.26% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.20% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.91% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.21% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.92% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 86.08% 95.93%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.13% 94.23%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.70% 97.28%
CHEMBL1951 P21397 Monoamine oxidase A 83.30% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.04% 93.99%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.02% 80.96%
CHEMBL2535 P11166 Glucose transporter 82.93% 98.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.23% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.54% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.79% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.63% 88.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.07% 80.78%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.04% 96.21%

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 146683933
LOTUS LTS0008777
wikiData Q105203852