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Novobiocic Acid

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 0f7653bd-3cb8-4c59-8c65-b19a30850e01
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
IUPAC Name N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILES (Canonical) CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O
SMILES (Isomeric) CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O
InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
InChI Key NMCFFEJWADWZTI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C22H21NO6
Molecular Weight 395.40 g/mol
Exact Mass 395.13688739 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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485-23-4
N-(4,7-Dihydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamide
CHEBI:31923
N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
N-(4,7-dihydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
CHEMBL240375
SCHEMBL10047555
DTXSID60197541
Q27114723
Benzamide, N-(4,7-dihydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)-

2D Structure

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2D Structure of Novobiocic Acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9363 93.63%
Caco-2 - 0.7791 77.91%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4960 49.60%
OATP2B1 inhibitior - 0.5624 56.24%
OATP1B1 inhibitior + 0.8977 89.77%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.7872 78.72%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.5949 59.49%
P-glycoprotein inhibitior - 0.6270 62.70%
P-glycoprotein substrate + 0.5183 51.83%
CYP3A4 substrate + 0.5509 55.09%
CYP2C9 substrate + 0.6615 66.15%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.8846 88.46%
CYP2C9 inhibition - 0.6033 60.33%
CYP2C19 inhibition - 0.6386 63.86%
CYP2D6 inhibition - 0.8644 86.44%
CYP1A2 inhibition - 0.7690 76.90%
CYP2C8 inhibition + 0.4726 47.26%
CYP inhibitory promiscuity - 0.6645 66.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6498 64.98%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.8102 81.02%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5092 50.92%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7582 75.82%
Acute Oral Toxicity (c) III 0.6759 67.59%
Estrogen receptor binding + 0.8456 84.56%
Androgen receptor binding + 0.8125 81.25%
Thyroid receptor binding + 0.6427 64.27%
Glucocorticoid receptor binding + 0.8385 83.85%
Aromatase binding + 0.6286 62.86%
PPAR gamma + 0.8802 88.02%
Honey bee toxicity - 0.9152 91.52%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9942 99.42%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.36% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.07% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 93.47% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.75% 83.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.81% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.57% 81.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.84% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.74% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.23% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.33% 99.23%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 85.02% 85.83%
CHEMBL2581 P07339 Cathepsin D 83.93% 98.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.35% 94.01%
CHEMBL4208 P20618 Proteasome component C5 82.96% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.51% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.28% 94.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.93% 94.42%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.92% 87.67%
CHEMBL3194 P02766 Transthyretin 81.86% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.68% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.42% 96.90%

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 54691348
LOTUS LTS0172130
wikiData Q27114723