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7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

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 450f0bda-fe7e-430b-915f-c922c3b1f7a2
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H43NO5/c1-17(2)10-11-18-8-7-9-21-23(18)20-16-19-12-15-31(36)29(5,30(19,6)25(20)33-21)14-13-22-32(31)27(38-32)24(34)26(37-22)28(3,4)35/h7-10,19,22,24,26-27,33-36H,11-16H2,1-6H3
InChI Key RQTDORUGVRDBLB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43NO5
Molecular Weight 521.70 g/mol
Exact Mass 521.31412347 g/mol
Topological Polar Surface Area (TPSA) 98.20 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.47
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-enyl)-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9737 97.37%
Caco-2 - 0.6963 69.63%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.4561 45.61%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9646 96.46%
P-glycoprotein inhibitior + 0.6428 64.28%
P-glycoprotein substrate + 0.7108 71.08%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.8091 80.91%
CYP2C9 inhibition - 0.7898 78.98%
CYP2C19 inhibition - 0.7691 76.91%
CYP2D6 inhibition - 0.8943 89.43%
CYP1A2 inhibition + 0.5856 58.56%
CYP2C8 inhibition + 0.7316 73.16%
CYP inhibitory promiscuity - 0.5417 54.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5852 58.52%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.7263 72.63%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis + 0.5130 51.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6721 67.21%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5730 57.30%
skin sensitisation - 0.8030 80.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5230 52.30%
Acute Oral Toxicity (c) III 0.5326 53.26%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.6111 61.11%
Glucocorticoid receptor binding + 0.7486 74.86%
Aromatase binding + 0.7877 78.77%
PPAR gamma + 0.7409 74.09%
Honey bee toxicity - 0.7865 78.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9655 96.55%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.53% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.10% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.79% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.63% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 92.00% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 91.35% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.27% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.57% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.56% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.52% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 89.23% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.21% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.49% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.89% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.89% 93.99%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.84% 94.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.41% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.83% 93.04%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.07% 96.39%
CHEMBL240 Q12809 HERG 82.99% 89.76%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.61% 94.23%
CHEMBL3920 Q04759 Protein kinase C theta 82.40% 97.69%
CHEMBL2535 P11166 Glucose transporter 82.35% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.28% 95.56%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.72% 85.83%
CHEMBL5028 O14672 ADAM10 81.61% 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 162843152
LOTUS LTS0141772
wikiData Q104196858