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19-Hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-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 a7d6d4fd-d883-48eb-a189-0c2b6321bd38
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
SMILES (Canonical) CC(=CCC1=CC2=C(C=C1CC=C(C)C)NC3=C2CC4C3(C5(CCC67C(=CC(=O)C(O6)C(O7)(C)C)C5(CC4)O)C)C)C
SMILES (Isomeric) CC(=CCC1=CC2=C(C=C1CC=C(C)C)NC3=C2CC4C3(C5(CCC67C(=CC(=O)C(O6)C(O7)(C)C)C5(CC4)O)C)C)C
InChI InChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3
InChI Key SEXKBUMMQJIMIE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO4
Molecular Weight 569.80 g/mol
Exact Mass 569.35050898 g/mol
Topological Polar Surface Area (TPSA) 71.60 Ų
XlogP 7.00
Atomic LogP (AlogP) 7.34
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-Hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-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 + 0.9862 98.62%
Caco-2 - 0.7542 75.42%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5172 51.72%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9001 90.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9959 99.59%
P-glycoprotein inhibitior + 0.8244 82.44%
P-glycoprotein substrate + 0.6475 64.75%
CYP3A4 substrate + 0.6842 68.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.7824 78.24%
CYP2C9 inhibition - 0.8562 85.62%
CYP2C19 inhibition - 0.8598 85.98%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition + 0.7497 74.97%
CYP2C8 inhibition + 0.5495 54.95%
CYP inhibitory promiscuity - 0.6611 66.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4898 48.98%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.6720 67.20%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4103 41.03%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5144 51.44%
skin sensitisation - 0.8162 81.62%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6058 60.58%
Acute Oral Toxicity (c) III 0.5460 54.60%
Estrogen receptor binding + 0.8299 82.99%
Androgen receptor binding + 0.7454 74.54%
Thyroid receptor binding + 0.6805 68.05%
Glucocorticoid receptor binding + 0.8489 84.89%
Aromatase binding + 0.7716 77.16%
PPAR gamma + 0.7563 75.63%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9893 98.93%

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 99.72% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.85% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.75% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.80% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.00% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 92.61% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.24% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.38% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.30% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 89.14% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.81% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.57% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 88.25% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 87.44% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.98% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.46% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 86.26% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.97% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.66% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.27% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.15% 99.23%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.79% 91.38%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.68% 94.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.67% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.63% 86.33%

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 163069378
LOTUS LTS0185971
wikiData Q105251591