PlantaeDB Logo
Login Sign-up

Cardinophillin

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

Top
Internal ID 1abecee4-95c5-44d9-87fb-30600ff03ff1
Taxonomy Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxamides
IUPAC Name N-[[(9Z)-7-[(1-acetylaziridin-2-yl)-hydroxymethyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-4-methyl-2,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-4-yl]methyl]-3-methoxy-5-methylnaphthalene-1-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H33N3O12/c1-14-7-6-8-18-19(14)9-17(43-5)10-20(18)26(40)32-13-30(4)24(39)28(41)45-31(46-30)25(23(38)22-11-34(22)16(3)37)44-27(33-29(31)42)21(12-35)15(2)36/h6-10,12,22-25,38-39H,11,13H2,1-5H3,(H,32,40)(H,33,42)/b27-21-
InChI Key GNGRYODSYNVRFD-MEFGMAGPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H33N3O12
Molecular Weight 639.60 g/mol
Exact Mass 639.20642350 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
1403-29-8
N-[[(9Z)-7-[(1-Acetylaziridin-2-yl)-hydroxymethyl]-9-(1,3-dioxobutan-2-ylidene)-3-hydroxy-4-methyl-2,11-dioxo-1,5,8-trioxa-10-azaspiro[5.5]undecan-4-yl]methyl]-3-methoxy-5-methylnaphthalene-1-carboxamide
Antibiotic from Streptomyces Sahachiroi
SCHEMBL29575045

2D Structure

Top
2D Structure of Cardinophillin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5238 52.38%
Caco-2 - 0.8481 84.81%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3857 38.57%
OATP2B1 inhibitior + 0.5733 57.33%
OATP1B1 inhibitior + 0.8585 85.85%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9267 92.67%
P-glycoprotein inhibitior + 0.7762 77.62%
P-glycoprotein substrate + 0.8205 82.05%
CYP3A4 substrate + 0.7249 72.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.8878 88.78%
CYP2C9 inhibition - 0.7955 79.55%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.8744 87.44%
CYP1A2 inhibition - 0.8144 81.44%
CYP2C8 inhibition + 0.6416 64.16%
CYP inhibitory promiscuity - 0.7361 73.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4959 49.59%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9265 92.65%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5151 51.51%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8508 85.08%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8296 82.96%
Acute Oral Toxicity (c) III 0.5540 55.40%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7100 71.00%
Thyroid receptor binding + 0.6570 65.70%
Glucocorticoid receptor binding + 0.7925 79.25%
Aromatase binding + 0.6872 68.72%
PPAR gamma + 0.7520 75.20%
Honey bee toxicity - 0.6853 68.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8729 87.29%

Targets

Top

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 99.22% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.60% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.21% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.66% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.39% 94.45%
CHEMBL2535 P11166 Glucose transporter 94.01% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 93.90% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.10% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.96% 99.23%
CHEMBL4208 P20618 Proteasome component C5 91.91% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.95% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.59% 89.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 87.97% 85.83%
CHEMBL240 Q12809 HERG 87.62% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.36% 86.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.32% 87.67%
CHEMBL5028 O14672 ADAM10 86.94% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.89% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.41% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.32% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.67% 94.73%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 82.52% 95.55%
CHEMBL4805 Q99572 P2X purinoceptor 7 81.37% 97.50%

Plants that contains it

Top
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

Top
PubChem 5354812
LOTUS LTS0266270
wikiData Q105107072