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Hygrocin G

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 3a1b275f-38e2-4118-bd3c-300e5428dd1e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (12R,15S)-9-ethyl-4-hydroxy-12-(1-hydroxyethyl)-3,15-dimethyl-13-oxa-19-azatetracyclo[18.3.1.05,23.015,21]tetracosa-1(23),2,4,10,16,20-hexaene-6,14,18,22,24-pentone
SMILES (Canonical) CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C4=C(C3=O)NC(=O)C=CC4(C(=O)OC(C=C1)C(C)O)C)C)O
SMILES (Isomeric) CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C4=C(C3=O)NC(=O)C=C[C@@]4(C(=O)O[C@H](C=C1)C(C)O)C)C)O
InChI InChI=1S/C28H29NO8/c1-5-15-6-8-17(31)21-20-16(12-13(2)24(21)33)25(34)23-22(26(20)35)28(4,11-10-19(32)29-23)27(36)37-18(9-7-15)14(3)30/h7,9-12,14-15,18,30,33H,5-6,8H2,1-4H3,(H,29,32)/t14?,15?,18-,28+/m1/s1
InChI Key LTSASGAMBZVFMC-SOWJLAFLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H29NO8
Molecular Weight 507.50 g/mol
Exact Mass 507.18931688 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hygrocin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9386 93.86%
Caco-2 - 0.7027 70.27%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6078 60.78%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9379 93.79%
P-glycoprotein inhibitior + 0.6509 65.09%
P-glycoprotein substrate + 0.6467 64.67%
CYP3A4 substrate + 0.6738 67.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.7065 70.65%
CYP2C9 inhibition - 0.7502 75.02%
CYP2C19 inhibition - 0.6899 68.99%
CYP2D6 inhibition - 0.8941 89.41%
CYP1A2 inhibition - 0.6789 67.89%
CYP2C8 inhibition + 0.5702 57.02%
CYP inhibitory promiscuity - 0.5483 54.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4673 46.73%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7446 74.46%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5490 54.90%
Micronuclear + 0.6859 68.59%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8202 82.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8996 89.96%
Acute Oral Toxicity (c) III 0.5801 58.01%
Estrogen receptor binding + 0.7586 75.86%
Androgen receptor binding + 0.6474 64.74%
Thyroid receptor binding - 0.5394 53.94%
Glucocorticoid receptor binding + 0.7886 78.86%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.6900 69.00%
Honey bee toxicity - 0.8345 83.45%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9710 97.10%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.15% 96.38%
CHEMBL2581 P07339 Cathepsin D 98.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 95.78% 95.52%
CHEMBL1937 Q92769 Histone deacetylase 2 94.84% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.56% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.42% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.13% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.99% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.31% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.37% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.26% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.61% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.60% 96.47%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 90.57% 95.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.61% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.15% 96.09%
CHEMBL4530 P00488 Coagulation factor XIII 88.40% 96.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.07% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.31% 83.10%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 86.82% 83.14%
CHEMBL4581 P52732 Kinesin-like protein 1 86.55% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.52% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.33% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 85.15% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.54% 93.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.51% 99.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.96% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.13% 94.00%

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 139583798
LOTUS LTS0018814
wikiData Q75067589