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11-Hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,15-dione

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 7bb3134f-bb52-496a-9288-c77bbeb13468
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,15-dione
SMILES (Canonical) CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4=O)C6=CC=CC=C6N5)C)O
SMILES (Isomeric) CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4=O)C6=CC=CC=C6N5)C)O
InChI InChI=1S/C27H31NO5/c1-24(2,31)23-18(29)13-16-19(33-23)10-11-25(3)26(4)15(9-12-27(16,25)32)21(30)20-14-7-5-6-8-17(14)28-22(20)26/h5-8,13,15,19,23,28,31-32H,9-12H2,1-4H3
InChI Key OUBLQCRJHJCFIK-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) 99.60 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-Hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaene-8,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.6952 69.52%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6522 65.22%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior - 0.4508 45.08%
P-glycoprotein substrate - 0.5571 55.71%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 0.8097 80.97%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.7298 72.98%
CYP2C9 inhibition - 0.8737 87.37%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition + 0.8563 85.63%
CYP2C8 inhibition + 0.5882 58.82%
CYP inhibitory promiscuity - 0.7569 75.69%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4317 43.17%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9639 96.39%
Skin irritation - 0.7069 70.69%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3704 37.04%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5391 53.91%
skin sensitisation - 0.8128 81.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4890 48.90%
Acute Oral Toxicity (c) III 0.5004 50.04%
Estrogen receptor binding + 0.8275 82.75%
Androgen receptor binding + 0.8017 80.17%
Thyroid receptor binding + 0.6593 65.93%
Glucocorticoid receptor binding + 0.8159 81.59%
Aromatase binding + 0.7548 75.48%
PPAR gamma + 0.7041 70.41%
Honey bee toxicity - 0.8957 89.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9834 98.34%

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 99.32% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.12% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.22% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.51% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.05% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.68% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.30% 94.23%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.93% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.19% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.70% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.32% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.00% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.52% 82.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.07% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.73% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.66% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.49% 92.62%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.36% 85.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.30% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.86% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.04% 83.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.24% 96.39%
CHEMBL5028 O14672 ADAM10 80.10% 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.
Viscum album

Cross-Links

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PubChem 162814089
LOTUS LTS0134328
wikiData Q105287366