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Shearinine H

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 3853dba9-0d7a-4d39-a6e3-e77f9eb44106
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azaoctacyclo[28.2.1.01,27.04,26.05,23.08,20.010,18.011,16]tritriaconta-8(20),9,11(16),18,27-pentaene-6,21,29-trione
SMILES (Canonical) CC1(CC2=C(CC3=CC4=C(C=C32)NC(=O)C5(C(CCC6(C5(CCC78C6=CC(=O)C(O7)C(O8)(C)C)C)O)CC4=O)C)C(O1)(C)C)C
SMILES (Isomeric) C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C(=O)NC6=C(C=C7CC8=C(C7=C6)CC(OC8(C)C)(C)C)C(=O)C5)C)O
InChI InChI=1S/C37H45NO7/c1-31(2)18-23-21-16-25-22(13-19(21)14-24(23)32(3,4)44-31)26(39)15-20-9-10-36(42)28-17-27(40)29-33(5,6)45-37(28,43-29)12-11-34(36,7)35(20,8)30(41)38-25/h13,16-17,20,29,42H,9-12,14-15,18H2,1-8H3,(H,38,41)/t20-,29-,34+,35+,36+,37-/m0/s1
InChI Key HKZWWQIFBARFIO-DLFOISLCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO7
Molecular Weight 615.80 g/mol
Exact Mass 615.31960277 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Shearinine H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9787 97.87%
Caco-2 - 0.8002 80.02%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7205 72.05%
OATP2B1 inhibitior - 0.7098 70.98%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.9134 91.34%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7143 71.43%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.7795 77.95%
P-glycoprotein substrate + 0.6854 68.54%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8851 88.51%
CYP3A4 inhibition - 0.8174 81.74%
CYP2C9 inhibition - 0.7835 78.35%
CYP2C19 inhibition - 0.7683 76.83%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.6336 63.36%
CYP2C8 inhibition + 0.6545 65.45%
CYP inhibitory promiscuity - 0.8386 83.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4583 45.83%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.7171 71.71%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6298 62.98%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5433 54.33%
skin sensitisation - 0.8217 82.17%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5723 57.23%
Acute Oral Toxicity (c) III 0.5101 51.01%
Estrogen receptor binding + 0.7816 78.16%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.6537 65.37%
Glucocorticoid receptor binding + 0.8045 80.45%
Aromatase binding + 0.7519 75.19%
PPAR gamma + 0.7129 71.29%
Honey bee toxicity - 0.6940 69.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9903 99.03%

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 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.98% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.91% 92.94%
CHEMBL236 P41143 Delta opioid receptor 92.92% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.73% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.49% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.77% 82.69%
CHEMBL1902 P62942 FK506-binding protein 1A 91.32% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.94% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.53% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.50% 89.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.40% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.04% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.35% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.68% 85.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.60% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.56% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.13% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.88% 96.61%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.74% 80.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.31% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.06% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.51% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 80.00% 95.62%

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 16104608
LOTUS LTS0222220
wikiData Q77493756