PlantaeDB Logo
Login Sign-up

Carzinophilin B

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 5884bef0-6977-4559-bb32-f52095ede031
Taxonomy Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives
IUPAC Name [(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-oxo-2-(2-oxopropylamino)ethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H33N3O10/c1-14-7-6-8-18-19(14)9-17(40-5)10-20(18)29(39)43-26(30(4)13-41-30)28(38)32-22(27(37)31-11-15(2)34)23-25(42-16(3)35)24(36)21-12-33(21)23/h6-10,21,24-26,36H,11-13H2,1-5H3,(H,31,37)(H,32,38)/b23-22+/t21-,24+,25+,26+,30-,33?/m0/s1
InChI Key PBRHVAKBKPQZAF-CMMHMAGGSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H33N3O10
Molecular Weight 595.60 g/mol
Exact Mass 595.21659426 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

Top
orb3024240
SCHEMBL4217894
SCHEMBL29387514

2D Structure

Top
2D Structure of Carzinophilin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6420 64.20%
Caco-2 - 0.8356 83.56%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.4478 44.78%
OATP2B1 inhibitior + 0.5742 57.42%
OATP1B1 inhibitior + 0.8598 85.98%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.8412 84.12%
P-glycoprotein substrate + 0.7739 77.39%
CYP3A4 substrate + 0.7306 73.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7985 79.85%
CYP3A4 inhibition - 0.7568 75.68%
CYP2C9 inhibition - 0.7841 78.41%
CYP2C19 inhibition - 0.8011 80.11%
CYP2D6 inhibition - 0.8425 84.25%
CYP1A2 inhibition - 0.7716 77.16%
CYP2C8 inhibition + 0.7101 71.01%
CYP inhibitory promiscuity - 0.6887 68.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4919 49.19%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4773 47.73%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5226 52.26%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6669 66.69%
Acute Oral Toxicity (c) III 0.5540 55.40%
Estrogen receptor binding + 0.7834 78.34%
Androgen receptor binding + 0.7050 70.50%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.7864 78.64%
Aromatase binding + 0.6176 61.76%
PPAR gamma + 0.7883 78.83%
Honey bee toxicity - 0.6610 66.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9074 90.74%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.17% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.75% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 96.22% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.37% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.17% 97.14%
CHEMBL2535 P11166 Glucose transporter 90.52% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 90.43% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.22% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.01% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.56% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.85% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.50% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.47% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.16% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.32% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.22% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.88% 86.33%
CHEMBL5028 O14672 ADAM10 83.29% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.98% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.50% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.88% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.64% 99.15%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.54% 100.00%

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 3035912
LOTUS LTS0247142
wikiData Q104397477