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Campyridone D

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 45982644-fc4d-4e94-82f3-fcf1d5d51ce0
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (1R,10S,11R,12R,14S,17S,18S)-18-hydroxy-4-(4-hydroxyphenyl)-14,18-dimethyl-11-prop-1-enyl-2-oxa-6-azatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,9-dione
SMILES (Canonical) CC=CC1C2CC(CCC2C(C3C1C(=O)C4=C(O3)C(=CNC4=O)C5=CC=C(C=C5)O)(C)O)C
SMILES (Isomeric) CC=C[C@@H]1[C@H]2C[C@H](CC[C@@H]2[C@]([C@H]3[C@H]1C(=O)C4=C(O3)C(=CNC4=O)C5=CC=C(C=C5)O)(C)O)C
InChI InChI=1S/C27H31NO5/c1-4-5-17-18-12-14(2)6-11-20(18)27(3,32)25-21(17)23(30)22-24(33-25)19(13-28-26(22)31)15-7-9-16(29)10-8-15/h4-5,7-10,13-14,17-18,20-21,25,29,32H,6,11-12H2,1-3H3,(H,28,31)/t14-,17+,18+,20-,21+,25+,27-/m0/s1
InChI Key PNTWBWUDGNXMNE-BKNFTSAMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31NO5
Molecular Weight 449.50 g/mol
Exact Mass 449.22022309 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Campyridone D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9720 97.20%
Caco-2 - 0.6013 60.13%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6779 67.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8314 83.14%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7180 71.80%
BSEP inhibitior + 0.9473 94.73%
P-glycoprotein inhibitior + 0.7230 72.30%
P-glycoprotein substrate + 0.5779 57.79%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate + 0.6108 61.08%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.8919 89.19%
CYP2C9 inhibition - 0.7891 78.91%
CYP2C19 inhibition - 0.6600 66.00%
CYP2D6 inhibition - 0.9341 93.41%
CYP1A2 inhibition + 0.5220 52.20%
CYP2C8 inhibition + 0.6440 64.40%
CYP inhibitory promiscuity - 0.7764 77.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5979 59.79%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9482 94.82%
Skin irritation - 0.7970 79.70%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6507 65.07%
Human Ether-a-go-go-Related Gene inhibition + 0.8332 83.32%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5050 50.50%
skin sensitisation - 0.8463 84.63%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6226 62.26%
Acute Oral Toxicity (c) III 0.4960 49.60%
Estrogen receptor binding + 0.7698 76.98%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding + 0.5633 56.33%
Glucocorticoid receptor binding + 0.8642 86.42%
Aromatase binding + 0.7498 74.98%
PPAR gamma + 0.7056 70.56%
Honey bee toxicity - 0.7238 72.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9804 98.04%

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
CHEMBL242 Q92731 Estrogen receptor beta 98.37% 98.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.16% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.04% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.77% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 92.54% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.29% 99.23%
CHEMBL206 P03372 Estrogen receptor alpha 88.38% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 88.10% 95.93%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.72% 91.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.35% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.71% 85.11%
CHEMBL1937 Q92769 Histone deacetylase 2 86.43% 94.75%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.41% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.49% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.73% 83.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.76% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.56% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.36% 97.28%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.78% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.29% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.05% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.77% 97.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.55% 91.71%
CHEMBL299 P17252 Protein kinase C alpha 80.54% 98.03%

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 139586955
LOTUS LTS0273296
wikiData Q77517939