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Nocardicyclin A

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 b409738c-c583-45dd-9134-b300e2e4404d
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (2R,3R,4R)-4-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical) CC1C(C(CC(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)(C)O)OC)(C)N(C)C)O
SMILES (Isomeric) C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]([C@@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)(C)O)OC)(C)N(C)C)O
InChI InChI=1S/C30H35NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-26,28,32,34,36,38H,11H2,1-7H3/t12-,17-,25+,26+,28+,29-,30-/m0/s1
InChI Key VOWLRGXRNLYFMV-BSDPKGMPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H35NO11
Molecular Weight 585.60 g/mol
Exact Mass 585.22101093 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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199173-81-4
(2R,3R,4R)-4-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
1,6,11(2H)-Naphthacenetrione, 3,4-dihydro-3,10-dimethoxy-2-methyl-4-((2,3,6-trideoxy-3-(dimethylamino-3-C-methyl-alpha-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, (2R,3R,4R)-rel-
DTXSID80173701

2D Structure

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2D Structure of Nocardicyclin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8656 86.56%
Caco-2 - 0.8031 80.31%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.3417 34.17%
OATP2B1 inhibitior + 0.5596 55.96%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8240 82.40%
P-glycoprotein inhibitior + 0.7109 71.09%
P-glycoprotein substrate + 0.6863 68.63%
CYP3A4 substrate + 0.6882 68.82%
CYP2C9 substrate - 0.8394 83.94%
CYP2D6 substrate - 0.7568 75.68%
CYP3A4 inhibition - 0.7751 77.51%
CYP2C9 inhibition - 0.8232 82.32%
CYP2C19 inhibition - 0.8194 81.94%
CYP2D6 inhibition - 0.8365 83.65%
CYP1A2 inhibition + 0.6833 68.33%
CYP2C8 inhibition + 0.4660 46.60%
CYP inhibitory promiscuity - 0.9130 91.30%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5635 56.35%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.8106 81.06%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis + 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5572 55.72%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9002 90.02%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7443 74.43%
Acute Oral Toxicity (c) III 0.5682 56.82%
Estrogen receptor binding + 0.7575 75.75%
Androgen receptor binding + 0.6933 69.33%
Thyroid receptor binding + 0.5844 58.44%
Glucocorticoid receptor binding + 0.8022 80.22%
Aromatase binding + 0.6526 65.26%
PPAR gamma + 0.7760 77.60%
Honey bee toxicity - 0.7316 73.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9283 92.83%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.08% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.23% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.16% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.84% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.55% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.62% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.61% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.61% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.93% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.16% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.59% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.29% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.55% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.01% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.99% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.76% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.44% 94.42%
CHEMBL2535 P11166 Glucose transporter 83.17% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.72% 96.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.78% 97.33%

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.
Salvia miltiorrhiza

Cross-Links

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PubChem 3075728
LOTUS LTS0193285
wikiData Q105210367