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Cysfluoretin

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 7e1da48d-d71b-49c3-abbe-1ed9bad1de7f
Taxonomy Benzenoids > Fluorenes
IUPAC Name (2R)-2-acetamido-3-[(5,10-dihydroxy-4,9-dimethoxy-6-oxo-7,8,9,11-tetrahydrobenzo[b]fluoren-2-yl)methylsulfanyl]propanoic acid
SMILES (Canonical) CC(=O)NC(CSCC1=CC2=C(C(=C1)OC)C3=C(C2)C(=C4C(CCC(=O)C4=C3O)OC)O)C(=O)O
SMILES (Isomeric) CC(=O)N[C@@H](CSCC1=CC2=C(C(=C1)OC)C3=C(C2)C(=C4C(CCC(=O)C4=C3O)OC)O)C(=O)O
InChI InChI=1S/C25H27NO8S/c1-11(27)26-15(25(31)32)10-35-9-12-6-13-8-14-20(19(13)18(7-12)34-3)24(30)21-16(28)4-5-17(33-2)22(21)23(14)29/h6-7,15,17,29-30H,4-5,8-10H2,1-3H3,(H,26,27)(H,31,32)/t15-,17?/m0/s1
InChI Key XSTMCEQPHBSFEK-MYJWUSKBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H27NO8S
Molecular Weight 501.50 g/mol
Exact Mass 501.14573799 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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154163-82-3
N-acetyl-S-((5,10-dihydroxy-4,9-dimethoxy-6-oxo-7,8,9,11-tetrahydro-6H-benzo[b]fluoren-2-yl)methyl)-L-cysteine
DTXSID80934935
(2R)-2-acetamido-3-[(5,10-dihydroxy-4,9-dimethoxy-6-oxo-7,8,9,11-tetrahydrobenzo[b]fluoren-2-yl)methylsulfanyl]propanoic acid
L-Cysteine, N-acetyl-S-((7,8,9,11-tetrahydro-5,10-dihydroxy-4,9-dimethoxy-6-oxo-6H-benzo(b)fluoren-2-yl)methyl)-
7,8,9,11-tetrahydro-5,10-dihydroxy-4,9-dimethoxy-2-(4-acetamido-4-carboxy-2-thiabutyl)-6H-benzo(b)fluoren-6-one
S-[(5,10-Dihydroxy-4,9-dimethoxy-6-oxo-7,8,9,11-tetrahydro-6H-benzo[b]fluoren-2-yl)methyl]-N-(1-hydroxyethylidene)cysteine

2D Structure

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2D Structure of Cysfluoretin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9247 92.47%
Caco-2 - 0.8164 81.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7636 76.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9047 90.47%
P-glycoprotein inhibitior + 0.6211 62.11%
P-glycoprotein substrate + 0.6379 63.79%
CYP3A4 substrate + 0.6867 68.67%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8535 85.35%
CYP3A4 inhibition - 0.8750 87.50%
CYP2C9 inhibition - 0.7585 75.85%
CYP2C19 inhibition - 0.8068 80.68%
CYP2D6 inhibition - 0.8800 88.00%
CYP1A2 inhibition - 0.5099 50.99%
CYP2C8 inhibition + 0.6630 66.30%
CYP inhibitory promiscuity - 0.8719 87.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6540 65.40%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.8138 81.38%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.5418 54.18%
Human Ether-a-go-go-Related Gene inhibition - 0.3929 39.29%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5078 50.78%
skin sensitisation - 0.9073 90.73%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8856 88.56%
Acute Oral Toxicity (c) III 0.6759 67.59%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.6704 67.04%
Thyroid receptor binding - 0.5240 52.40%
Glucocorticoid receptor binding + 0.7436 74.36%
Aromatase binding + 0.5810 58.10%
PPAR gamma + 0.5724 57.24%
Honey bee toxicity - 0.7073 70.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.9177 91.77%

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 99.56% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.33% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.64% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.75% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.54% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.92% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.26% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.44% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.25% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.50% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.57% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.13% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.13% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.75% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.69% 94.00%

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 160390
LOTUS LTS0139504
wikiData Q82910928