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18,19-Dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

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 e447d375-a66f-4ed5-8461-e95330091bcf
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H31NO5/c1-23(2)22-18(29)13-19-26(32-22,33-23)10-9-24(3)25(4)14(12-20(30)27(19,24)31)11-16-15-7-5-6-8-17(15)28-21(16)25/h5-8,13-14,20,22,28,30-31H,9-12H2,1-4H3
InChI Key JNHPMJVSUJKCKH-UHFFFAOYSA-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) 91.80 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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151341-77-4
BGA34177
PD077960

2D Structure

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2D Structure of 18,19-Dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.6411 64.11%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4831 48.31%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9551 95.51%
P-glycoprotein inhibitior - 0.4897 48.97%
P-glycoprotein substrate + 0.5673 56.73%
CYP3A4 substrate + 0.7110 71.10%
CYP2C9 substrate - 0.7935 79.35%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.8962 89.62%
CYP2C9 inhibition - 0.8373 83.73%
CYP2C19 inhibition - 0.8503 85.03%
CYP2D6 inhibition - 0.9095 90.95%
CYP1A2 inhibition + 0.7072 70.72%
CYP2C8 inhibition + 0.6062 60.62%
CYP inhibitory promiscuity - 0.8285 82.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4751 47.51%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9523 95.23%
Skin irritation - 0.6866 68.66%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6936 69.36%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6269 62.69%
skin sensitisation - 0.7928 79.28%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5584 55.84%
Acute Oral Toxicity (c) III 0.5396 53.96%
Estrogen receptor binding + 0.8804 88.04%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding + 0.7311 73.11%
Glucocorticoid receptor binding + 0.8112 81.12%
Aromatase binding + 0.8185 81.85%
PPAR gamma + 0.7035 70.35%
Honey bee toxicity - 0.7610 76.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9772 97.72%

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 99.10% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.81% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.28% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 97.06% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.10% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.91% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.55% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.35% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.23% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.10% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.31% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.19% 93.99%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.81% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 89.52% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.82% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.54% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.34% 82.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.88% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.53% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.25% 100.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.49% 85.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.89% 96.00%
CHEMBL5028 O14672 ADAM10 80.16% 97.50%

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 74819986
LOTUS LTS0146734
wikiData Q104169696