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(1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8,10(18),11,19,27-hexaen-29-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 3444e93f-8cf2-4b4d-bfe4-ff5d2b815007
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8,10(18),11,19,27-hexaen-29-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H47NO6/c1-32(2)18-24-20-16-25-21(15-22(20)29(42-9)28(24)33(3,4)44-32)23-14-19-10-11-37(41)27-17-26(40)31-34(5,6)45-38(27,43-31)13-12-35(37,7)36(19,8)30(23)39-25/h15-19,28-29,31,39,41H,10-14H2,1-9H3/t19-,28+,29+,31-,35+,36+,37+,38-/m0/s1
InChI Key BIMXPAWGXRZQSK-IOHNNIKYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H47NO6
Molecular Weight 613.80 g/mol
Exact Mass 613.34033822 g/mol
Topological Polar Surface Area (TPSA) 90.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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925427-35-6

2D Structure

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2D Structure of (1S,4R,5S,16R,17S,23S,26S,30R)-26-hydroxy-17-methoxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8,10(18),11,19,27-hexaen-29-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.7863 78.63%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4628 46.28%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.8088 80.88%
P-glycoprotein substrate + 0.7092 70.92%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8555 85.55%
CYP3A4 inhibition - 0.7309 73.09%
CYP2C9 inhibition - 0.8025 80.25%
CYP2C19 inhibition - 0.8257 82.57%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition + 0.7362 73.62%
CYP2C8 inhibition + 0.7431 74.31%
CYP inhibitory promiscuity - 0.6761 67.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4774 47.74%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7150 71.50%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4536 45.36%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.8255 82.55%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6303 63.03%
Acute Oral Toxicity (c) III 0.4800 48.00%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.7671 76.71%
Thyroid receptor binding + 0.6821 68.21%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7502 75.02%
PPAR gamma + 0.7365 73.65%
Honey bee toxicity - 0.6666 66.66%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9823 98.23%

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 99.68% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.03% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.23% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.23% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.90% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.05% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.87% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 91.67% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 91.54% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.96% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.91% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.79% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.69% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.16% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.65% 95.56%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.35% 97.28%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.64% 94.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.48% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 86.60% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.00% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.29% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.73% 92.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.48% 97.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.19% 93.04%
CHEMBL2535 P11166 Glucose transporter 82.10% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.09% 93.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.61% 92.88%

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 16104603
LOTUS LTS0224915
wikiData Q104936631