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Ampelomin B

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 64b166b9-8724-444b-b506-32e8a6af377c
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1R,2S,3S,5S,6S)-3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H12O3/c1-3-2-4(8)6-7(10-6)5(3)9/h3-9H,2H2,1H3/t3-,4-,5-,6-,7+/m0/s1
InChI Key CMZGQDPCPWKPGY-AZEWMMITSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H12O3
Molecular Weight 144.17 g/mol
Exact Mass 144.078644241 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1R,2S,3S,5S,6S)-3-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol
(1R,2S,3S,5S,6S)-3-methyl-7-oxabicyclo(4.1.0)heptane-2,5-diol
(1S,2S,4S,5S,6R)-4-methyl-7-oxabicyclo(4.1.0)heptane-2,5-diol
(1S,2S,4S,5S,6R)-4-methyl-7-oxabicyclo[4.1.0]heptane-2,5-diol
RefChem:112271
1124292-00-7
CHEMBL553899
CHEBI:224739

2D Structure

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2D Structure of Ampelomin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9703 97.03%
Caco-2 - 0.7812 78.12%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4957 49.57%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.9589 95.89%
OATP1B3 inhibitior + 0.9623 96.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9770 97.70%
P-glycoprotein inhibitior - 0.9795 97.95%
P-glycoprotein substrate - 0.9382 93.82%
CYP3A4 substrate - 0.6066 60.66%
CYP2C9 substrate - 0.7922 79.22%
CYP2D6 substrate - 0.6907 69.07%
CYP3A4 inhibition - 0.9663 96.63%
CYP2C9 inhibition - 0.9426 94.26%
CYP2C19 inhibition - 0.8114 81.14%
CYP2D6 inhibition - 0.9504 95.04%
CYP1A2 inhibition - 0.8624 86.24%
CYP2C8 inhibition - 0.9847 98.47%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5506 55.06%
Eye corrosion - 0.8981 89.81%
Eye irritation - 0.6145 61.45%
Skin irritation + 0.5284 52.84%
Skin corrosion - 0.8160 81.60%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7681 76.81%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5948 59.48%
skin sensitisation - 0.6538 65.38%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.6154 61.54%
Acute Oral Toxicity (c) III 0.4665 46.65%
Estrogen receptor binding - 0.7647 76.47%
Androgen receptor binding - 0.8578 85.78%
Thyroid receptor binding - 0.6825 68.25%
Glucocorticoid receptor binding - 0.7949 79.49%
Aromatase binding - 0.8581 85.81%
PPAR gamma - 0.8448 84.48%
Honey bee toxicity - 0.9029 90.29%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.7894 78.94%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.38% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.87% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.04% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.57% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.28% 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 25243461
LOTUS LTS0108212
wikiData Q77509408