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O-Desmethylbouvardin

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 6eda8aee-306e-4df2-ad13-42f4d0a6fb11
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 17,24-dihydroxy-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILES (Canonical) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)O)C)C
SMILES (Isomeric) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)O)C)C
InChI InChI=1S/C39H46N6O10/c1-20-34(49)41-21(2)37(52)43(4)28(17-23-7-12-26(46)13-8-23)36(51)42-22(3)38(53)45(6)32-33(48)25-10-14-27(15-11-25)55-31-19-24(9-16-30(31)47)18-29(35(50)40-20)44(5)39(32)54/h7-16,19-22,28-29,32-33,46-48H,17-18H2,1-6H3,(H,40,50)(H,41,49)(H,42,51)
InChI Key YOCWDXULSGQNRW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H46N6O10
Molecular Weight 758.80 g/mol
Exact Mass 758.32754169 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.73
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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Desmethylbouvardin
88360-88-7
Bouvardin, 3-(N-methyl-L-tyrosine)-
O-Demethylbouvardin
NSC324579
NSC 324579
BOUVARDIN, O-DESMETHYL
CHEMBL1975273
DTXSID301008074
NSC-324579
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of O-Desmethylbouvardin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7265 72.65%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.5248 52.48%
OATP2B1 inhibitior + 0.7122 71.22%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior + 0.9210 92.10%
P-glycoprotein inhibitior + 0.7868 78.68%
P-glycoprotein substrate + 0.8595 85.95%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8031 80.31%
CYP3A4 inhibition + 0.6636 66.36%
CYP2C9 inhibition - 0.9429 94.29%
CYP2C19 inhibition - 0.8978 89.78%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.6772 67.72%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6615 66.15%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.8065 80.65%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis + 0.5946 59.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6727 67.27%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5052 50.52%
skin sensitisation - 0.9103 91.03%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7257 72.57%
Acute Oral Toxicity (c) III 0.7095 70.95%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding + 0.5929 59.29%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.5359 53.59%
PPAR gamma + 0.7902 79.02%
Honey bee toxicity - 0.8109 81.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7874 78.74%

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
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.80% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.53% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.82% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.17% 93.40%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.33% 90.08%
CHEMBL217 P14416 Dopamine D2 receptor 91.07% 95.62%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.79% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.75% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.28% 85.11%
CHEMBL4208 P20618 Proteasome component C5 89.94% 90.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.61% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.29% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.12% 99.15%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.46% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.24% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.96% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.76% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 82.26% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.92% 94.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.73% 93.10%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.37% 80.78%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.25% 96.69%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.07% 89.67%

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 160296
LOTUS LTS0005232
wikiData Q83004417