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Neocitreamicin II

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 51f296a3-4d9f-4405-9cf0-859f96b14b46
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
IUPAC Name [24-[(2S,4R,5R,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl]methyl 2,4-dimethylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H43NO15/c1-18(2)12-19(3)41(53)55-17-43(6)42(54)60-44(7)16-23-13-22-8-10-25-32(30(22)36(50)31(23)40(52)45(43)44)37(51)33-34(48)26-14-24(9-11-28(26)59-39(33)35(25)49)58-29-15-27(47)38(20(4)56-29)57-21(5)46/h8-11,13-14,18-20,27,29,38,47,50H,12,15-17H2,1-7H3/t19?,20-,27-,29+,38+,43?,44?/m1/s1
InChI Key HANXLOSIBLXXKD-WXWIVTJVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H43NO15
Molecular Weight 825.80 g/mol
Exact Mass 825.26326966 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 15
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Neocitreamicin II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7622 76.22%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4996 49.96%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.8124 81.24%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9868 98.68%
P-glycoprotein inhibitior + 0.7823 78.23%
P-glycoprotein substrate + 0.8184 81.84%
CYP3A4 substrate + 0.7504 75.04%
CYP2C9 substrate + 0.7932 79.32%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.8209 82.09%
CYP2C9 inhibition - 0.7900 79.00%
CYP2C19 inhibition - 0.7930 79.30%
CYP2D6 inhibition - 0.9132 91.32%
CYP1A2 inhibition - 0.6822 68.22%
CYP2C8 inhibition + 0.7560 75.60%
CYP inhibitory promiscuity - 0.6073 60.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4973 49.73%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.8236 82.36%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3636 36.36%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6718 67.18%
Acute Oral Toxicity (c) III 0.5837 58.37%
Estrogen receptor binding + 0.8627 86.27%
Androgen receptor binding + 0.7959 79.59%
Thyroid receptor binding + 0.5968 59.68%
Glucocorticoid receptor binding + 0.7652 76.52%
Aromatase binding + 0.7101 71.01%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.6527 65.27%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9169 91.69%

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 99.81% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.73% 91.49%
CHEMBL2581 P07339 Cathepsin D 99.18% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.63% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.21% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.71% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.82% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.32% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 93.95% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.36% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.59% 90.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 92.12% 96.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.65% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.92% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.75% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.83% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.61% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.55% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.19% 93.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.90% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.68% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.10% 94.73%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.91% 98.46%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.89% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.76% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.99% 96.21%
CHEMBL1811 P34995 Prostanoid EP1 receptor 80.41% 95.71%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.26% 96.25%

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 25015153
LOTUS LTS0034086
wikiData Q77497324