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(7R,10R,17R)-3,7,10,28-tetrahydroxy-14-methoxy-24-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione

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 3656c018-bc7e-4671-b994-4837f595a381
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (7R,10R,17R)-3,7,10,28-tetrahydroxy-14-methoxy-24-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
SMILES (Canonical) CC1=CC2=C(C(=C3C4=C2OCOC4CC5=C3C(=C6C(=C5OC)OC7=C(C6=O)C(CCC7O)O)O)O)C(=O)N1
SMILES (Isomeric) CC1=CC2=C(C(=C3C4=C2OCO[C@@H]4CC5=C3C(=C6C(=C5OC)OC7=C(C6=O)[C@@H](CC[C@H]7O)O)O)O)C(=O)N1
InChI InChI=1S/C27H23NO10/c1-8-5-9-15(27(34)28-8)21(32)18-14-10(6-13-17(18)23(9)37-7-36-13)24(35-2)26-19(20(14)31)22(33)16-11(29)3-4-12(30)25(16)38-26/h5,11-13,29-32H,3-4,6-7H2,1-2H3,(H,28,34)/t11-,12-,13-/m1/s1
InChI Key PNZNPIHXTLFMSC-JHJVBQTASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H23NO10
Molecular Weight 521.50 g/mol
Exact Mass 521.13219593 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,10R,17R)-3,7,10,28-tetrahydroxy-14-methoxy-24-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6895 68.95%
Caco-2 - 0.7943 79.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4523 45.23%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6350 63.50%
P-glycoprotein inhibitior - 0.4639 46.39%
P-glycoprotein substrate + 0.6365 63.65%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate + 0.7875 78.75%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.6777 67.77%
CYP2C9 inhibition - 0.8383 83.83%
CYP2C19 inhibition - 0.7714 77.14%
CYP2D6 inhibition - 0.9010 90.10%
CYP1A2 inhibition - 0.5634 56.34%
CYP2C8 inhibition + 0.7005 70.05%
CYP inhibitory promiscuity - 0.7998 79.98%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.8288 82.88%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.5136 51.36%
Human Ether-a-go-go-Related Gene inhibition - 0.6137 61.37%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9233 92.33%
Acute Oral Toxicity (c) III 0.6592 65.92%
Estrogen receptor binding + 0.7916 79.16%
Androgen receptor binding + 0.7146 71.46%
Thyroid receptor binding - 0.4937 49.37%
Glucocorticoid receptor binding + 0.7052 70.52%
Aromatase binding + 0.6185 61.85%
PPAR gamma + 0.6228 62.28%
Honey bee toxicity - 0.7239 72.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.6368 63.68%

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 99.15% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.63% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.42% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.88% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.22% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.07% 92.68%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.79% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.75% 99.23%
CHEMBL2535 P11166 Glucose transporter 89.96% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.94% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.28% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.41% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.42% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.02% 94.80%

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 162922662
LOTUS LTS0171897
wikiData Q105212290