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CID 10460920

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 e9971de2-8dcb-4f73-9938-ae11c318c63c
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,4R,5S,23S,26S,30R)-26-hydroxy-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(20),9,11,18,27-hexaen-29-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-18,20,25,30,38,40H,9-12,14-15H2,1-8H3/t20-,25?,30-,34+,35+,36+,37-/m0/s1
InChI Key YAGQIZPAJNEIKG-QIUCGPRRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO5
Molecular Weight 583.80 g/mol
Exact Mass 583.32977354 g/mol
Topological Polar Surface Area (TPSA) 80.80 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1S,4R,5S,23S,26S,30R)-26-hydroxy-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(20),9,11,18,27-hexaen-29-one

2D Structure

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2D Structure of CID 10460920

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.7771 77.71%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5130 51.30%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.8325 83.25%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.8019 80.19%
P-glycoprotein substrate + 0.6972 69.72%
CYP3A4 substrate + 0.7065 70.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8437 84.37%
CYP2C9 inhibition - 0.8740 87.40%
CYP2C19 inhibition - 0.8786 87.86%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition + 0.8027 80.27%
CYP2C8 inhibition + 0.6032 60.32%
CYP inhibitory promiscuity - 0.7642 76.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4686 46.86%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.6809 68.09%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4502 45.02%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5394 53.94%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6051 60.51%
Acute Oral Toxicity (c) III 0.5451 54.51%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7637 76.37%
Thyroid receptor binding + 0.6758 67.58%
Glucocorticoid receptor binding + 0.8024 80.24%
Aromatase binding + 0.7358 73.58%
PPAR gamma + 0.7346 73.46%
Honey bee toxicity - 0.7423 74.23%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9889 98.89%

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 98.83% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.04% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.08% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.33% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.94% 93.40%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.12% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.87% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.55% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.26% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.14% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.14% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.26% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.99% 94.80%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.79% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.08% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.23% 97.25%
CHEMBL217 P14416 Dopamine D2 receptor 86.75% 95.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.95% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.82% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.60% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.17% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 83.63% 97.05%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.88% 96.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.75% 96.00%

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 10460920
LOTUS LTS0091631
wikiData Q77514875