CID 50908026

Details

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Internal ID 054fbc98-0e8b-495d-8dcb-1063d412e78d
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name
SMILES (Canonical) CC12CCC3(CC(=O)OC3)OC1(CC(C4(C2CCCC45CO5)C)OC(=O)C=CC6=CC=CC=C6)C
SMILES (Isomeric) C[C@]12CC[C@]3(CC(=O)OC3)O[C@]1(C[C@@H]([C@@]4([C@@H]2CCC[C@]45CO5)C)OC(=O)/C=C/C6=CC=CC=C6)C
InChI InChI=1S/C29H36O6/c1-25-14-15-28(17-24(31)32-18-28)35-26(25,2)16-22(27(3)21(25)10-7-13-29(27)19-33-29)34-23(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28-,29+/m1/s1
InChI Key XQGYANBBQXYPGU-YNPJLNQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O6
Molecular Weight 480.60 g/mol
Exact Mass 480.25118886 g/mol
Topological Polar Surface Area (TPSA) 74.40 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 50908026

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9705 97.05%
Caco-2 - 0.6778 67.78%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7686 76.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.8782 87.82%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9793 97.93%
P-glycoprotein inhibitior + 0.7954 79.54%
P-glycoprotein substrate - 0.6065 60.65%
CYP3A4 substrate + 0.6766 67.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.6516 65.16%
CYP2C9 inhibition - 0.9037 90.37%
CYP2C19 inhibition - 0.8006 80.06%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.7998 79.98%
CYP2C8 inhibition + 0.8188 81.88%
CYP inhibitory promiscuity - 0.8674 86.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5158 51.58%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9217 92.17%
Skin irritation - 0.7082 70.82%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8046 80.46%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.6106 61.06%
skin sensitisation - 0.8441 84.41%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5830 58.30%
Acute Oral Toxicity (c) I 0.3248 32.48%
Estrogen receptor binding + 0.8404 84.04%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.6613 66.13%
Glucocorticoid receptor binding + 0.8528 85.28%
Aromatase binding + 0.8358 83.58%
PPAR gamma + 0.6285 62.85%
Honey bee toxicity - 0.7729 77.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9916 99.16%

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 98.63% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.79% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.91% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.83% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.74% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.44% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.06% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.36% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.73% 96.00%
CHEMBL2581 P07339 Cathepsin D 88.48% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.65% 94.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.92% 96.09%
CHEMBL5028 O14672 ADAM10 86.23% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.86% 83.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.93% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 80.03% 94.75%

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.
Cirsium arvense
Senna alexandrina

Cross-Links

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PubChem 50908026
NPASS NPC69884