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Carbonarin I

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 0612278c-7d1d-476a-9a3a-1eafe6ec5714
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 4-[3-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-4-hydroxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-1,2-dihydropyrrol-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H31NO10/c1-34(41)14-24(38)30-31(39)29-21(12-19(42-2)13-26(29)44-4)28(32(30)45-34)20-11-17(6-8-22(20)36)27-18(15-35-33(27)40)9-16-5-7-23(37)25(10-16)43-3/h5-8,10-13,36-37,39,41H,9,14-15H2,1-4H3,(H,35,40)
InChI Key QCASCFJHZCUOGX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H31NO10
Molecular Weight 613.60 g/mol
Exact Mass 613.19479619 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Carbonarin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9238 92.38%
Caco-2 - 0.8118 81.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4538 45.38%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9974 99.74%
P-glycoprotein inhibitior + 0.8547 85.47%
P-glycoprotein substrate + 0.6803 68.03%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate + 0.6083 60.83%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.6960 69.60%
CYP2C9 inhibition - 0.5909 59.09%
CYP2C19 inhibition - 0.7342 73.42%
CYP2D6 inhibition - 0.9095 90.95%
CYP1A2 inhibition - 0.8393 83.93%
CYP2C8 inhibition + 0.8794 87.94%
CYP inhibitory promiscuity - 0.7395 73.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4389 43.89%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8263 82.63%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8851 88.51%
Acute Oral Toxicity (c) III 0.4846 48.46%
Estrogen receptor binding + 0.8337 83.37%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding + 0.6466 64.66%
Glucocorticoid receptor binding + 0.8346 83.46%
Aromatase binding + 0.6932 69.32%
PPAR gamma + 0.7673 76.73%
Honey bee toxicity - 0.7163 71.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8807 88.07%

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 99.55% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.11% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.97% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.11% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.71% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.86% 96.21%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.47% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.24% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.53% 85.14%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.41% 91.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.19% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.77% 95.89%
CHEMBL240 Q12809 HERG 93.62% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.85% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.72% 92.62%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 91.12% 95.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.93% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.28% 97.28%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 88.50% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.00% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.94% 91.03%
CHEMBL5555 O00767 Acyl-CoA desaturase 87.93% 97.50%
CHEMBL4208 P20618 Proteasome component C5 87.67% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.38% 96.77%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.91% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.38% 99.17%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.03% 81.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.83% 96.67%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.78% 95.64%
CHEMBL4581 P52732 Kinesin-like protein 1 82.05% 93.18%
CHEMBL5747 Q92793 CREB-binding protein 81.64% 95.12%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.56% 97.14%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.28% 81.58%
CHEMBL1255126 O15151 Protein Mdm4 80.88% 90.20%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.56% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 122372538
LOTUS LTS0205406
wikiData Q77513600