CID 163029158

Details

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Internal ID 6b91c7fd-f051-4757-9594-315e1b7cc187
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name
SMILES (Canonical) CC(C)C(=O)OC1C(C2(C(CCCC23CO3)C4(C1(OC5(CC4)CC(=O)OC5)C)C)CO)OC(=O)C(C)C
SMILES (Isomeric) CC(C)C(=O)OC1C(C2(C(CCCC23CO3)C4(C1(OC5(CC4)CC(=O)OC5)C)C)CO)OC(=O)C(C)C
InChI InChI=1S/C28H42O9/c1-16(2)22(31)35-20-21(36-23(32)17(3)4)28(13-29)18(8-7-9-27(28)15-34-27)24(5)10-11-26(37-25(20,24)6)12-19(30)33-14-26/h16-18,20-21,29H,7-15H2,1-6H3
InChI Key RNCJRXUVVODHMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O9
Molecular Weight 522.60 g/mol
Exact Mass 522.28288291 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 163029158

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8365 83.65%
Caco-2 - 0.6643 66.43%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8158 81.58%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9133 91.33%
P-glycoprotein inhibitior + 0.6490 64.90%
P-glycoprotein substrate - 0.6550 65.50%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8594 85.94%
CYP3A4 inhibition - 0.7620 76.20%
CYP2C9 inhibition - 0.7989 79.89%
CYP2C19 inhibition - 0.8180 81.80%
CYP2D6 inhibition - 0.9466 94.66%
CYP1A2 inhibition - 0.9017 90.17%
CYP2C8 inhibition + 0.5290 52.90%
CYP inhibitory promiscuity - 0.9366 93.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5621 56.21%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.6960 69.60%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5934 59.34%
Human Ether-a-go-go-Related Gene inhibition - 0.5176 51.76%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5819 58.19%
skin sensitisation - 0.8980 89.80%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6303 63.03%
Acute Oral Toxicity (c) I 0.5555 55.55%
Estrogen receptor binding + 0.8385 83.85%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding + 0.5211 52.11%
Glucocorticoid receptor binding + 0.7643 76.43%
Aromatase binding + 0.7741 77.41%
PPAR gamma + 0.6398 63.98%
Honey bee toxicity - 0.7554 75.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9229 92.29%

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 98.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.27% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.64% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.55% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.01% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.67% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.76% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.86% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.64% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.14% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.80% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.34% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.01% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.69% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.14% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 82.92% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.35% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.14% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.26% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.49% 82.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.05% 93.04%

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.
Scutellaria orientalis

Cross-Links

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PubChem 163029158
LOTUS LTS0074989
wikiData Q105241235