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Graphostromol J

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 a4cf1d0a-5d0a-4b70-97e0-31479c21b0b0
Taxonomy Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
IUPAC Name (E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H20O4/c1-4-10(13)9(3)11(14)6-5-8(2)7-12(15)16/h5-6,8-9,11,14H,4,7H2,1-3H3,(H,15,16)/b6-5+/t8?,9-,11+/m1/s1
InChI Key BQXZMOWTHZZDNJ-SYEHMEJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H20O4
Molecular Weight 228.28 g/mol
Exact Mass 228.13615911 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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(E,6S,7S)-6-hydroxy-3,7-dimethyl-8-oxodec-4-enoic acid
RefChem:144371
CHEBI:207459

2D Structure

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2D Structure of Graphostromol J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9410 94.10%
Caco-2 + 0.6440 64.40%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6648 66.48%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8947 89.47%
OATP1B3 inhibitior + 0.9496 94.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9143 91.43%
P-glycoprotein inhibitior - 0.9693 96.93%
P-glycoprotein substrate - 0.9425 94.25%
CYP3A4 substrate - 0.6311 63.11%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.7438 74.38%
CYP2C9 inhibition - 0.9200 92.00%
CYP2C19 inhibition - 0.8866 88.66%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition - 0.9475 94.75%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5926 59.26%
Carcinogenicity (trinary) Non-required 0.7225 72.25%
Eye corrosion - 0.6145 61.45%
Eye irritation - 0.7854 78.54%
Skin irritation - 0.6209 62.09%
Skin corrosion - 0.5775 57.75%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6828 68.28%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7338 73.38%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.8053 80.53%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.6578 65.78%
Acute Oral Toxicity (c) III 0.7672 76.72%
Estrogen receptor binding - 0.9271 92.71%
Androgen receptor binding - 0.8305 83.05%
Thyroid receptor binding - 0.7701 77.01%
Glucocorticoid receptor binding - 0.8158 81.58%
Aromatase binding - 0.8398 83.98%
PPAR gamma - 0.7440 74.40%
Honey bee toxicity - 0.9324 93.24%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.8800 88.00%
Fish aquatic toxicity + 0.8849 88.49%

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 96.01% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.50% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.52% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.66% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.47% 100.00%
CHEMBL3776 Q14790 Caspase-8 84.26% 97.06%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.07% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.67% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.30% 96.00%

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 146682842
LOTUS LTS0190892
wikiData Q104944632