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9-Fluorenone

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 6a194cce-dfb1-450b-940b-30a1112dda32
Taxonomy Benzenoids > Fluorenes
IUPAC Name fluoren-9-one
SMILES (Canonical) C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
SMILES (Isomeric) C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
InChI InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H
InChI Key YLQWCDOCJODRMT-UHFFFAOYSA-N
Popularity 1,429 references in papers

Physical and Chemical Properties

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Molecular Formula C13H8O
Molecular Weight 180.20 g/mol
Exact Mass 180.057514874 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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486-25-9
9H-Fluoren-9-one
Fluoren-9-one
FLUORENONE
9-Oxofluorene
Diphenylene ketone
CCRIS 593
HSDB 5490
UNII-AZ9T83S2AQ
NSC 5181
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 9-Fluorenone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8905 89.05%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.9143 91.43%
Subcellular localzation Mitochondria 0.5197 51.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9775 97.75%
OATP1B3 inhibitior + 0.9656 96.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7106 71.06%
P-glycoprotein inhibitior - 0.9549 95.49%
P-glycoprotein substrate - 0.9960 99.60%
CYP3A4 substrate - 0.7874 78.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7185 71.85%
CYP3A4 inhibition - 0.8600 86.00%
CYP2C9 inhibition - 0.5356 53.56%
CYP2C19 inhibition + 0.5737 57.37%
CYP2D6 inhibition - 0.7332 73.32%
CYP1A2 inhibition + 0.9500 95.00%
CYP2C8 inhibition - 0.9941 99.41%
CYP inhibitory promiscuity + 0.5098 50.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4622 46.22%
Eye corrosion - 0.9281 92.81%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.6976 69.76%
Skin corrosion - 0.9873 98.73%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8778 87.78%
Micronuclear - 0.6635 66.35%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation + 0.8952 89.52%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.6778 67.78%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.7878 78.78%
Acute Oral Toxicity (c) III 0.5959 59.59%
Estrogen receptor binding + 0.7611 76.11%
Androgen receptor binding + 0.5406 54.06%
Thyroid receptor binding + 0.6239 62.39%
Glucocorticoid receptor binding + 0.5490 54.90%
Aromatase binding + 0.6116 61.16%
PPAR gamma - 0.5380 53.80%
Honey bee toxicity - 0.7374 73.74%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9339 93.39%

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
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.92% 82.69%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.96% 85.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.13% 96.67%
CHEMBL2535 P11166 Glucose transporter 83.67% 98.75%

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.
Atractylodes lancea
Atractylodes macrocephala
Vitis vinifera

Cross-Links

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PubChem 10241
NPASS NPC113307
LOTUS LTS0170643
wikiData Q421328