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Gabosine H

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 83fbd7a5-7d1c-41e9-a772-5ef74ed8ccb0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4S,5R,6S)-4,5,6-trihydroxy-3-methylcyclohex-2-en-1-one
SMILES (Canonical) CC1=CC(=O)C(C(C1O)O)O
SMILES (Isomeric) CC1=CC(=O)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C7H10O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,5-7,9-11H,1H3/t5-,6+,7+/m0/s1
InChI Key CAXBOMPNPYMGKO-RRKCRQDMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O4
Molecular Weight 158.15 g/mol
Exact Mass 158.05790880 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP -1.80
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(4S,5R,6S)-4,5,6-Trihydroxy-3-methylcyclohex-2-enone

2D Structure

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2D Structure of Gabosine H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9289 92.89%
Caco-2 - 0.7439 74.39%
Blood Brain Barrier - 0.5629 56.29%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.7416 74.16%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.9485 94.85%
OATP1B3 inhibitior + 0.9790 97.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.9580 95.80%
P-glycoprotein inhibitior - 0.9679 96.79%
P-glycoprotein substrate - 0.9581 95.81%
CYP3A4 substrate - 0.6677 66.77%
CYP2C9 substrate - 0.7765 77.65%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8580 85.80%
CYP2C9 inhibition - 0.6952 69.52%
CYP2C19 inhibition - 0.9004 90.04%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.6935 69.35%
CYP2C8 inhibition - 0.9926 99.26%
CYP inhibitory promiscuity - 0.7271 72.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7923 79.23%
Carcinogenicity (trinary) Non-required 0.6470 64.70%
Eye corrosion - 0.9129 91.29%
Eye irritation - 0.6520 65.20%
Skin irritation + 0.6068 60.68%
Skin corrosion - 0.7555 75.55%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8509 85.09%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5810 58.10%
skin sensitisation + 0.6412 64.12%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.6106 61.06%
Acute Oral Toxicity (c) III 0.5072 50.72%
Estrogen receptor binding - 0.8438 84.38%
Androgen receptor binding - 0.8179 81.79%
Thyroid receptor binding - 0.7625 76.25%
Glucocorticoid receptor binding - 0.8142 81.42%
Aromatase binding - 0.8750 87.50%
PPAR gamma - 0.7957 79.57%
Honey bee toxicity - 0.9705 97.05%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8117 81.17%

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 91.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.10% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.11% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.96% 99.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.16% 86.00%

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 9989483
LOTUS LTS0096686
wikiData Q104952019