PlantaeDB Logo
Login Sign-up

Acrimarine I

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 99aa1b32-9892-4d7c-93fe-d1d4d0a5cd18
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
IUPAC Name 6,11-dihydroxy-5-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
SMILES (Canonical) CC(=CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C3=C4C(=C5C(=C3O)C(=O)C6=C(N5C)C(=CC=C6)O)C=CC(O4)(C)C)C
SMILES (Isomeric) CC(=CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C3=C4C(=C5C(=C3O)C(=O)C6=C(N5C)C(=CC=C6)O)C=CC(O4)(C)C)C
InChI InChI=1S/C34H31NO7/c1-17(2)14-22(21-15-18-10-11-26(37)41-24(18)16-25(21)40-6)27-32(39)28-30(20-12-13-34(3,4)42-33(20)27)35(5)29-19(31(28)38)8-7-9-23(29)36/h7-16,22,36,39H,1-6H3
InChI Key GSUYTELQWICLMF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H31NO7
Molecular Weight 565.60 g/mol
Exact Mass 565.21005233 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
CHEBI:185688
DTXSID701101105
147395-89-9
6,11-dihydroxy-5-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,11-dihydroxy-5-[1-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-3-methyl-2-butenyl]-3,3,12-trimethyl-

2D Structure

Top
2D Structure of Acrimarine I

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8384 83.84%
Caco-2 - 0.7433 74.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4604 46.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.8454 84.54%
P-glycoprotein substrate + 0.7619 76.19%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate + 0.6302 63.02%
CYP2D6 substrate - 0.8728 87.28%
CYP3A4 inhibition - 0.8631 86.31%
CYP2C9 inhibition - 0.6034 60.34%
CYP2C19 inhibition + 0.5632 56.32%
CYP2D6 inhibition - 0.8348 83.48%
CYP1A2 inhibition + 0.6321 63.21%
CYP2C8 inhibition + 0.7671 76.71%
CYP inhibitory promiscuity - 0.5642 56.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Danger 0.6210 62.10%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8590 85.90%
Skin irritation - 0.8201 82.01%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis + 0.5830 58.30%
Human Ether-a-go-go-Related Gene inhibition + 0.8332 83.32%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5092 50.92%
skin sensitisation - 0.8679 86.79%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8054 80.54%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.8238 82.38%
Androgen receptor binding + 0.8130 81.30%
Thyroid receptor binding + 0.6852 68.52%
Glucocorticoid receptor binding + 0.8708 87.08%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.8017 80.17%
Honey bee toxicity - 0.7472 74.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9414 94.14%

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 99.52% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 99.03% 93.99%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.10% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.86% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.70% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.53% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 96.34% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.75% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.24% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.86% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.65% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.55% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 88.76% 90.20%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 88.43% 94.03%
CHEMBL2535 P11166 Glucose transporter 88.41% 98.75%
CHEMBL1914 P06276 Butyrylcholinesterase 86.61% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.14% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.88% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.03% 89.62%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.30% 97.21%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.71% 85.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.55% 95.83%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.49% 80.78%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.39% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.34% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.14% 82.38%

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.
Citrus × aurantium

Cross-Links

Top
PubChem 102145465
LOTUS LTS0091558
wikiData Q105017825