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Neocarzinostatin chromophore

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 1f1ea02b-da85-4876-b89c-b115afbf8e12
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name [(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
InChI Key QZGIWPZCWHMVQL-UIYAJPBUSA-N
Popularity 70 references in papers

Physical and Chemical Properties

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Molecular Formula C35H33NO12
Molecular Weight 659.60 g/mol
Exact Mass 659.20027549 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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Ncs-chrom
Ncs-Chromophore
Neocarzinostatin chromophore I
Neocarzinostatin chrom I
79633-18-4
Neocarzinostatin chromophore A
UNII-2SJ8J82D90
2SJ8J82D90
NEOCARZINOSTATIN-CHROMOPHORE
[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Neocarzinostatin chromophore

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8312 83.12%
Caco-2 - 0.8480 84.80%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6288 62.88%
OATP2B1 inhibitior - 0.5616 56.16%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8399 83.99%
P-glycoprotein inhibitior + 0.7298 72.98%
P-glycoprotein substrate + 0.7942 79.42%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8386 83.86%
CYP3A4 inhibition + 0.5898 58.98%
CYP2C9 inhibition - 0.6452 64.52%
CYP2C19 inhibition - 0.6300 63.00%
CYP2D6 inhibition - 0.8516 85.16%
CYP1A2 inhibition - 0.7313 73.13%
CYP2C8 inhibition + 0.7625 76.25%
CYP inhibitory promiscuity + 0.5250 52.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4551 45.51%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6923 69.23%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8097 80.97%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6942 69.42%
Acute Oral Toxicity (c) III 0.5612 56.12%
Estrogen receptor binding + 0.8525 85.25%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.5925 59.25%
Glucocorticoid receptor binding + 0.7384 73.84%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.7733 77.33%
Honey bee toxicity - 0.6406 64.06%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9625 96.25%

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 99.77% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.16% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.89% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.45% 89.00%
CHEMBL4208 P20618 Proteasome component C5 93.13% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.39% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.13% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.49% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.39% 97.36%
CHEMBL340 P08684 Cytochrome P450 3A4 90.08% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.61% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.35% 99.23%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.65% 94.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.26% 96.00%
CHEMBL2581 P07339 Cathepsin D 86.07% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 85.70% 91.49%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.45% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL5028 O14672 ADAM10 85.03% 97.50%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 83.21% 95.70%
CHEMBL2535 P11166 Glucose transporter 83.12% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 82.04% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.75% 85.14%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.12% 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 447545
LOTUS LTS0139316
wikiData Q26847067