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Perviridisin A

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 b6c4d8ab-3ec2-4101-bc65-891afb35342e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name (1S,9S,10S,11R)-1,12-dihydroxy-N-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carboxamide
SMILES (Canonical) CC(=CCO)C(=O)NCCCCNC(=O)C1C(C2(C(C1(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC)O)O)C5=CC=CC=C5
SMILES (Isomeric) C/C(=C\CO)/C(=O)NCCCCNC(=O)[C@H]1[C@@H]([C@]2(C([C@@]1(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC)O)O)C5=CC=CC=C5
InChI InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,31+,34?,35-,36+/m0/s1
InChI Key ZPZIOXSKRNWLQT-YFLBEWKFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H42N2O9
Molecular Weight 646.70 g/mol
Exact Mass 646.28903092 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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Perviridisin B
CHEMBL2331814

2D Structure

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2D Structure of Perviridisin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8911 89.11%
Caco-2 - 0.8372 83.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6779 67.79%
OATP2B1 inhibitior + 0.7179 71.79%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.8700 87.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.8541 85.41%
P-glycoprotein substrate + 0.6163 61.63%
CYP3A4 substrate + 0.6946 69.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition + 0.5763 57.63%
CYP2C9 inhibition - 0.6974 69.74%
CYP2C19 inhibition - 0.7311 73.11%
CYP2D6 inhibition - 0.8408 84.08%
CYP1A2 inhibition - 0.7082 70.82%
CYP2C8 inhibition + 0.7906 79.06%
CYP inhibitory promiscuity - 0.7918 79.18%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7997 79.97%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6844 68.44%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7392 73.92%
Acute Oral Toxicity (c) III 0.5785 57.85%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.7939 79.39%
Thyroid receptor binding + 0.5779 57.79%
Glucocorticoid receptor binding + 0.7380 73.80%
Aromatase binding + 0.5237 52.37%
PPAR gamma + 0.7002 70.02%
Honey bee toxicity - 0.8148 81.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9269 92.69%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5533 Q04206 Nuclear factor NF-kappa-B p65 subunit 2.4 nM
 ED50
 PMID: 26636180

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.06% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.87% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 92.87% 89.44%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.86% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 91.13% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.50% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.66% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.06% 91.07%
CHEMBL4208 P20618 Proteasome component C5 85.93% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.69% 94.62%
CHEMBL5028 O14672 ADAM10 84.24% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.56% 92.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.56% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.50% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.44% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.11% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.85% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.05% 100.00%

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.
Aglaia perviridis

Cross-Links

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PubChem 71664735
NPASS NPC470936
ChEMBL CHEMBL2331814
LOTUS LTS0057396
wikiData Q105381343