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(1S,2R,5S,6R,8R,9S,10R,12S,15R,16S,24R,25S,27S,28S)-5,9-dihydroxy-15,16,24,33,33-pentamethyl-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraen-23-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 2ca6f754-06e8-4642-99bd-734e5e39c91a
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,6R,8R,9S,10R,12S,15R,16S,24R,25S,27S,28S)-5,9-dihydroxy-15,16,24,33,33-pentamethyl-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraen-23-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H45NO6/c1-15(2)29-28(40)32-37(44-32)22(42-29)11-12-34(6)35(7)19(10-13-36(34,37)41)30-26-25-21(38-31(26)35)9-8-17-24(25)23-18(16(3)27(17)39)14-20(23)33(4,5)43-30/h8-9,16,18-20,22-23,28-30,32,38,40-41H,1,10-14H2,2-7H3/t16-,18-,19+,20+,22+,23+,28+,29-,30+,32-,34-,35-,36+,37-/m1/s1
InChI Key CAWZUZRJLGSYNE-KVZQTFJJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO6
Molecular Weight 599.80 g/mol
Exact Mass 599.32468816 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.62
H-Bond Acceptor 6
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 (1S,2R,5S,6R,8R,9S,10R,12S,15R,16S,24R,25S,27S,28S)-5,9-dihydroxy-15,16,24,33,33-pentamethyl-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraen-23-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.7887 78.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4859 48.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7230 72.30%
P-glycoprotein substrate + 0.7421 74.21%
CYP3A4 substrate + 0.7382 73.82%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition - 0.6842 68.42%
CYP2C9 inhibition - 0.7857 78.57%
CYP2C19 inhibition - 0.7396 73.96%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition + 0.6659 66.59%
CYP2C8 inhibition + 0.7327 73.27%
CYP inhibitory promiscuity - 0.7600 76.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5224 52.24%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis + 0.5360 53.60%
Human Ether-a-go-go-Related Gene inhibition - 0.5496 54.96%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7949 79.49%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6502 65.02%
Acute Oral Toxicity (c) III 0.5304 53.04%
Estrogen receptor binding + 0.7769 77.69%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7317 73.17%
Aromatase binding + 0.7285 72.85%
PPAR gamma + 0.6778 67.78%
Honey bee toxicity - 0.7072 70.72%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9880 98.80%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.25% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.78% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.52% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.95% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.91% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.72% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.25% 97.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.99% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 92.98% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.48% 99.23%
CHEMBL4208 P20618 Proteasome component C5 89.67% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.70% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.99% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.96% 92.94%
CHEMBL255 P29275 Adenosine A2b receptor 85.73% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.50% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.63% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.38% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 81.93% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.73% 96.21%
CHEMBL2535 P11166 Glucose transporter 81.08% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.16% 94.45%

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 163086969
LOTUS LTS0015802
wikiData Q104952017