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Ampelomin C

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 8a7cac6b-9740-43c1-9370-df9b9f141c21
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
IUPAC Name (1R,2R,4S,5R)-5-methylcyclohexane-1,2,4-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H14O3/c1-4-2-6(9)7(10)3-5(4)8/h4-10H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChI Key DKCGTIMNFPMKNS-XZBKPIIZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H14O3
Molecular Weight 146.18 g/mol
Exact Mass 146.094294304 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.50
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEBI:204380
(1R,2R,4S,5R)-5-methylcyclohexane-1,2,4-triol

2D Structure

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2D Structure of Ampelomin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9485 94.85%
Caco-2 - 0.8207 82.07%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7037 70.37%
OATP2B1 inhibitior - 0.8474 84.74%
OATP1B1 inhibitior + 0.9765 97.65%
OATP1B3 inhibitior + 0.9710 97.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9797 97.97%
P-glycoprotein inhibitior - 0.9819 98.19%
P-glycoprotein substrate - 0.9561 95.61%
CYP3A4 substrate - 0.6972 69.72%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.7262 72.62%
CYP3A4 inhibition - 0.9468 94.68%
CYP2C9 inhibition - 0.9167 91.67%
CYP2C19 inhibition - 0.9153 91.53%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.8712 87.12%
CYP2C8 inhibition - 0.9967 99.67%
CYP inhibitory promiscuity - 0.9755 97.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6256 62.56%
Eye corrosion - 0.8593 85.93%
Eye irritation - 0.6776 67.76%
Skin irritation + 0.6084 60.84%
Skin corrosion - 0.6211 62.11%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6726 67.26%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.6775 67.75%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.7136 71.36%
Acute Oral Toxicity (c) III 0.6784 67.84%
Estrogen receptor binding - 0.7754 77.54%
Androgen receptor binding - 0.8416 84.16%
Thyroid receptor binding - 0.8107 81.07%
Glucocorticoid receptor binding - 0.8028 80.28%
Aromatase binding - 0.8627 86.27%
PPAR gamma - 0.9279 92.79%
Honey bee toxicity - 0.8587 85.87%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7064 70.64%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.52% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.60% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 86.25% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.27% 97.09%

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 130891884
LOTUS LTS0178938
wikiData Q77385420