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Cervinomycin A1

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 eaeaa16a-67c4-4776-9a53-7c208d4e8fc8
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,18,21,23,25,28-decaene-5,27-dione
SMILES (Canonical) CC12CC3=C(C(=C4C(=C3)C=CC5=C4C(=C6C(=C5O)OC7=CC(=C(C=C7C6=O)OC)OC)O)O)C(=O)N1CCO2
SMILES (Isomeric) CC12CC3=C(C(=C4C(=C3)C=CC5=C4C(=C6C(=C5O)OC7=CC(=C(C=C7C6=O)OC)OC)O)O)C(=O)N1CCO2
InChI InChI=1S/C29H23NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h4-5,8-10,32-34H,6-7,11H2,1-3H3
InChI Key HKGLETKFBVSBOX-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H23NO9
Molecular Weight 529.50 g/mol
Exact Mass 529.13728131 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Cervinomycin A(sub 1)
82658-23-9
BRN 4775337
3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,18,21,23,25,28-decaene-5,27-dione
DTXSID801002833
8,15,16-Trihydroxy-11,12-dimethoxy-3a-methyl-1,2,3a,4-tetrahydro[1]benzopyrano[2',3':6,7]naphtho[2,1-g][1,3]oxazolo[3,2-b]isoquinoline-14,17-dione

2D Structure

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2D Structure of Cervinomycin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5809 58.09%
Caco-2 - 0.7467 74.67%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6872 68.72%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8828 88.28%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8885 88.85%
P-glycoprotein inhibitior + 0.7920 79.20%
P-glycoprotein substrate + 0.7369 73.69%
CYP3A4 substrate + 0.6698 66.98%
CYP2C9 substrate - 0.5603 56.03%
CYP2D6 substrate - 0.8486 84.86%
CYP3A4 inhibition - 0.7783 77.83%
CYP2C9 inhibition - 0.8807 88.07%
CYP2C19 inhibition - 0.7961 79.61%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.5479 54.79%
CYP inhibitory promiscuity - 0.8594 85.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5583 55.83%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.8120 81.20%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5567 55.67%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8943 89.43%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6486 64.86%
Acute Oral Toxicity (c) III 0.6598 65.98%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.7829 78.29%
Thyroid receptor binding + 0.5721 57.21%
Glucocorticoid receptor binding + 0.7813 78.13%
Aromatase binding + 0.7124 71.24%
PPAR gamma + 0.6562 65.62%
Honey bee toxicity - 0.7891 78.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8515 85.15%

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 99.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.74% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.40% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.22% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.91% 96.21%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.83% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.82% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.96% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.76% 94.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.49% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 88.99% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.89% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.84% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.71% 95.89%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.14% 80.78%
CHEMBL2535 P11166 Glucose transporter 84.11% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.44% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.79% 93.65%
CHEMBL290 Q13370 Phosphodiesterase 3B 82.63% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.50% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.28% 95.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.97% 96.39%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.20% 98.00%

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 5490918
LOTUS LTS0171917
wikiData Q82997136