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(1S,9R,10R,16R)-16-methyl-5-[(1R,9R,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-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 39f21d99-ef52-47bd-9d07-dd454b070176
Taxonomy Organoheterocyclic compounds > Phenanthrolines
IUPAC Name (1S,9R,10R,16R)-16-methyl-5-[(1R,9R,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILES (Canonical) CC1CC2CC3=C(C=C(C=N3)C4=NC5=C(C=C4)C67CC(CC(C6CCCN7)C5=O)C)C8(C1)C2CCCN8
SMILES (Isomeric) C[C@@H]1C[C@@H]2CC3=C(C=C(C=N3)C4=NC5=C(C=C4)[C@]67C[C@@H](C[C@H]([C@H]6CCCN7)C5=O)C)[C@@]8(C1)[C@@H]2CCCN8
InChI InChI=1S/C32H40N4O/c1-18-11-20-14-28-26(31(15-18)23(20)5-3-9-34-31)13-21(17-33-28)27-8-7-25-29(36-27)30(37)22-12-19(2)16-32(25)24(22)6-4-10-35-32/h7-8,13,17-20,22-24,34-35H,3-6,9-12,14-16H2,1-2H3/t18-,19-,20-,22-,23-,24-,31-,32+/m1/s1
InChI Key RRPXLCVXAVGMCD-IKCOXZJISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40N4O
Molecular Weight 496.70 g/mol
Exact Mass 496.32021191 g/mol
Topological Polar Surface Area (TPSA) 66.90 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,9R,10R,16R)-16-methyl-5-[(1R,9R,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.7478 74.78%
Blood Brain Barrier + 0.9129 91.29%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6432 64.32%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9097 90.97%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9802 98.02%
P-glycoprotein inhibitior + 0.8156 81.56%
P-glycoprotein substrate + 0.6512 65.12%
CYP3A4 substrate + 0.6695 66.95%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate + 0.3497 34.97%
CYP3A4 inhibition - 0.8114 81.14%
CYP2C9 inhibition - 0.8709 87.09%
CYP2C19 inhibition - 0.6815 68.15%
CYP2D6 inhibition - 0.6317 63.17%
CYP1A2 inhibition - 0.6084 60.84%
CYP2C8 inhibition + 0.6675 66.75%
CYP inhibitory promiscuity - 0.7686 76.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7017 70.17%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9654 96.54%
Skin irritation - 0.7341 73.41%
Skin corrosion - 0.9071 90.71%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7427 74.27%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4881 48.81%
Acute Oral Toxicity (c) III 0.5436 54.36%
Estrogen receptor binding + 0.7213 72.13%
Androgen receptor binding + 0.7702 77.02%
Thyroid receptor binding + 0.6180 61.80%
Glucocorticoid receptor binding + 0.7499 74.99%
Aromatase binding + 0.6626 66.26%
PPAR gamma - 0.5266 52.66%
Honey bee toxicity - 0.7613 76.13%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL1914 P06276 Butyrylcholinesterase 97.49% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.02% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 94.24% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.08% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 93.87% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.27% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.19% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.06% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.92% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.65% 86.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.14% 96.39%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.05% 98.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.87% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.68% 99.18%
CHEMBL4302 P08183 P-glycoprotein 1 85.80% 92.98%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.74% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.32% 99.23%
CHEMBL228 P31645 Serotonin transporter 82.94% 95.51%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.85% 90.71%
CHEMBL2581 P07339 Cathepsin D 82.84% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.43% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.39% 98.75%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.16% 88.84%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.09% 96.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.35% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.87% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.08% 100.00%

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 102216959
LOTUS LTS0010419
wikiData Q105244286