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Oxofangchirine

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 0d95c797-12ed-4f02-b77f-dcae3e7e2f47
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name 9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC
InChI InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3
InChI Key INUHRHLZFLIFNB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H34N2O7
Molecular Weight 618.70 g/mol
Exact Mass 618.23660143 g/mol
Topological Polar Surface Area (TPSA) 88.60 Ų
XlogP 6.80
Atomic LogP (AlogP) 7.17
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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102516-53-0
6,6',7,12-tetramethoxy-2-methyl-1',2',3',4'-tetradehydroberbaman-15'-one
DTXSID40907660
CHEBI:132895
16H-1,24:6,9-Dietheno-11,15-metheno-5H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-one, 16a,17,18,19-tetrahydro-12,21,22,26-tetramethoxy-17-methyl-, (+)-
9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one

2D Structure

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2D Structure of Oxofangchirine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8989 89.89%
Caco-2 - 0.5781 57.81%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5281 52.81%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.9263 92.63%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.9689 96.89%
P-glycoprotein substrate + 0.7027 70.27%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate + 0.5299 52.99%
CYP3A4 inhibition - 0.7396 73.96%
CYP2C9 inhibition - 0.9461 94.61%
CYP2C19 inhibition - 0.9037 90.37%
CYP2D6 inhibition - 0.9061 90.61%
CYP1A2 inhibition - 0.6971 69.71%
CYP2C8 inhibition + 0.7448 74.48%
CYP inhibitory promiscuity - 0.7989 79.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6335 63.35%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9517 95.17%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9464 94.64%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8920 89.20%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9180 91.80%
Acute Oral Toxicity (c) III 0.7802 78.02%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.7572 75.72%
Glucocorticoid receptor binding + 0.8973 89.73%
Aromatase binding + 0.5822 58.22%
PPAR gamma + 0.6993 69.93%
Honey bee toxicity - 0.7469 74.69%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.8179 81.79%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.14% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 98.86% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 98.53% 92.98%
CHEMBL5747 Q92793 CREB-binding protein 98.50% 95.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.60% 94.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 95.69% 96.69%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 95.68% 95.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.81% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.80% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 94.76% 91.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 93.74% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.87% 99.23%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.23% 97.53%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 91.96% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.56% 86.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 91.09% 90.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.88% 96.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 90.67% 92.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.21% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.34% 96.67%
CHEMBL217 P14416 Dopamine D2 receptor 86.33% 95.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.01% 96.39%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.25% 97.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.49% 93.99%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.22% 95.83%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.96% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.48% 99.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.46% 92.94%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.41% 95.34%
CHEMBL2535 P11166 Glucose transporter 82.30% 98.75%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 81.57% 92.86%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.54% 94.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.44% 98.00%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 81.30% 98.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.10% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.98% 95.89%

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.
Stephania tetrandra
Trichosanthes kirilowii

Cross-Links

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PubChem 128108
NPASS NPC41641