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[(2S,3R,6S,8S,9R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl] acetate

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 22de20d2-8358-4c37-a15b-c2fc89aaf305
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(2S,3R,6S,8S,9R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3/t22-,27+,30-,31+,33-,37+,38+,39+/m0/s1
InChI Key PGYSJEQVCATFBQ-YQENVTARSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H51NO6
Molecular Weight 629.80 g/mol
Exact Mass 629.37163835 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 6
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 [(2S,3R,6S,8S,9R,12S,15S,22R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 - 0.8055 80.55%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5887 58.87%
OATP2B1 inhibitior - 0.7114 71.14%
OATP1B1 inhibitior + 0.8410 84.10%
OATP1B3 inhibitior + 0.8759 87.59%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9911 99.11%
P-glycoprotein inhibitior + 0.8142 81.42%
P-glycoprotein substrate + 0.6918 69.18%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.7550 75.50%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.8852 88.52%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition + 0.8255 82.55%
CYP2C8 inhibition + 0.7307 73.07%
CYP inhibitory promiscuity - 0.6145 61.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4590 45.90%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.6891 68.91%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5551 55.51%
skin sensitisation - 0.8195 81.95%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5232 52.32%
Acute Oral Toxicity (c) III 0.5130 51.30%
Estrogen receptor binding + 0.7818 78.18%
Androgen receptor binding + 0.7527 75.27%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.7918 79.18%
Aromatase binding + 0.7175 71.75%
PPAR gamma + 0.7073 70.73%
Honey bee toxicity - 0.7312 73.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
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 98.23% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.11% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.90% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.22% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.00% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.56% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.55% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.51% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 89.75% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.62% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.86% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.75% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.49% 97.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.46% 90.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.75% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.56% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.49% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.35% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.41% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.18% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.04% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.00% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.42% 94.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.31% 96.00%
CHEMBL5028 O14672 ADAM10 81.11% 97.50%

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 163185744
LOTUS LTS0119615
wikiData Q105208801