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Hernandifoline

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 53a59911-fa13-4ede-b987-c2a728d3dc4f
Taxonomy Alkaloids and derivatives > Hasubanan alkaloids
IUPAC Name (3-hydroxy-4,11,12-trimethoxy-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl) (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILES (Canonical) COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)C=CC6=CC(=C(C=C6)OC)O
SMILES (Isomeric) COC1C(CC23CCNC24C1(OC(C4)C5=C3C(=C(C=C5)OC)O)OC)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O
InChI InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+
InChI Key YYOXLLHHBARIFS-UXBLZVDNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H33NO9
Molecular Weight 539.60 g/mol
Exact Mass 539.21553163 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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STEPHISOFERULINE
NSC339276
CHEMBL1972351
30511-63-8
NSC135035
NSC-135035
NSC-339276

2D Structure

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2D Structure of Hernandifoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9430 94.30%
Caco-2 - 0.7286 72.86%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4974 49.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8950 89.50%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9671 96.71%
P-glycoprotein inhibitior + 0.8028 80.28%
P-glycoprotein substrate + 0.5870 58.70%
CYP3A4 substrate + 0.6793 67.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8011 80.11%
CYP3A4 inhibition - 0.6446 64.46%
CYP2C9 inhibition - 0.8328 83.28%
CYP2C19 inhibition - 0.7791 77.91%
CYP2D6 inhibition - 0.8457 84.57%
CYP1A2 inhibition - 0.8178 81.78%
CYP2C8 inhibition + 0.7996 79.96%
CYP inhibitory promiscuity - 0.7873 78.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4704 47.04%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9184 91.84%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.7742 77.42%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9115 91.15%
Acute Oral Toxicity (c) III 0.4512 45.12%
Estrogen receptor binding + 0.8522 85.22%
Androgen receptor binding + 0.7809 78.09%
Thyroid receptor binding + 0.7248 72.48%
Glucocorticoid receptor binding + 0.7975 79.75%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.7955 79.55%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.8509 85.09%

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 99.31% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.45% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.01% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.86% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.71% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.63% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.87% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.82% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.44% 91.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.13% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.61% 89.00%
CHEMBL3194 P02766 Transthyretin 88.11% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.20% 89.62%
CHEMBL2535 P11166 Glucose transporter 87.08% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.96% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.73% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.10% 92.94%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 85.52% 83.65%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.89% 92.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.56% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 83.55% 94.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.19% 97.28%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.08% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.85% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.49% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.77% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.17% 96.21%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.13% 90.24%
CHEMBL4208 P20618 Proteasome component C5 80.39% 90.00%

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.
Stephania longa
Thalictrum foliolosum
Thalictrum podocarpum

Cross-Links

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PubChem 5475263
NPASS NPC11708
LOTUS LTS0079383
wikiData Q105368818