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Xanthene-9-carboxylic acid

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 9f1d6680-bb89-47e3-8da7-600ae228d103
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name 9H-xanthene-9-carboxylic acid
SMILES (Canonical) C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O
SMILES (Isomeric) C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O
InChI InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16)
InChI Key VSBFNCXKYIEYIS-UHFFFAOYSA-N
Popularity 36 references in papers

Physical and Chemical Properties

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Molecular Formula C14H10O3
Molecular Weight 226.23 g/mol
Exact Mass 226.062994177 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.01
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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9H-Xanthene-9-carboxylic acid
82-07-5
Xanthenecarboxylic acid
Xanthanoic acid
9-Xanthenecarboxylic acid
UNII-63A81F6A8V
63A81F6A8V
9~{H}-xanthene-9-carboxylic acid
EINECS 201-394-9
NSC 66208
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Xanthene-9-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.7338 73.38%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6713 67.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9404 94.04%
OATP1B3 inhibitior + 0.9637 96.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7514 75.14%
P-glycoprotein inhibitior - 0.8811 88.11%
P-glycoprotein substrate - 0.9897 98.97%
CYP3A4 substrate - 0.6670 66.70%
CYP2C9 substrate + 0.8074 80.74%
CYP2D6 substrate - 0.8257 82.57%
CYP3A4 inhibition - 0.9222 92.22%
CYP2C9 inhibition - 0.5090 50.90%
CYP2C19 inhibition - 0.9010 90.10%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition + 0.5764 57.64%
CYP2C8 inhibition - 0.7790 77.90%
CYP inhibitory promiscuity - 0.8756 87.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8313 83.13%
Carcinogenicity (trinary) Non-required 0.6037 60.37%
Eye corrosion - 0.9544 95.44%
Eye irritation + 0.9320 93.20%
Skin irritation + 0.8474 84.74%
Skin corrosion - 0.9827 98.27%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7415 74.15%
Micronuclear + 0.6359 63.59%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation - 0.6440 64.40%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.4534 45.34%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding - 0.5266 52.66%
Androgen receptor binding - 0.7242 72.42%
Thyroid receptor binding + 0.5390 53.90%
Glucocorticoid receptor binding - 0.6248 62.48%
Aromatase binding + 0.5828 58.28%
PPAR gamma + 0.8102 81.02%
Honey bee toxicity - 0.9512 95.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9110 91.10%

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 92.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.64% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.14% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.48% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.12% 99.23%

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.
Centella asiatica

Cross-Links

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PubChem 65736
NPASS NPC15284