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Ophiocerin 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 138a77ef-b0cf-4f13-be55-aa3df6332d35
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (3R,4R,6R)-6-methyloxane-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H12O3/c1-4-2-5(7)6(8)3-9-4/h4-8H,2-3H2,1H3/t4-,5-,6-/m1/s1
InChI Key BIWRLNLHQRIBOB-HSUXUTPPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12O3
Molecular Weight 132.16 g/mol
Exact Mass 132.078644241 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(3R,4R,6R)-6-methyloxane-3,4-diol
RefChem:168364
854986-84-8
InChI=1/C6H12O3/c1-4-2-5(7)6(8)3-9-4/h4-8H,2-3H2,1H3/t4-,5-,6-/m1/s
CHEMBL449481
CHEBI:225544

2D Structure

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2D Structure of Ophiocerin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9237 92.37%
Caco-2 - 0.7018 70.18%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7657 76.57%
OATP2B1 inhibitior - 0.8484 84.84%
OATP1B1 inhibitior + 0.9532 95.32%
OATP1B3 inhibitior + 0.9668 96.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9769 97.69%
P-glycoprotein inhibitior - 0.9829 98.29%
P-glycoprotein substrate - 0.9311 93.11%
CYP3A4 substrate - 0.6201 62.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7580 75.80%
CYP3A4 inhibition - 0.9821 98.21%
CYP2C9 inhibition - 0.9652 96.52%
CYP2C19 inhibition - 0.9160 91.60%
CYP2D6 inhibition - 0.9525 95.25%
CYP1A2 inhibition - 0.8514 85.14%
CYP2C8 inhibition - 0.9906 99.06%
CYP inhibitory promiscuity - 0.9865 98.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5920 59.20%
Eye corrosion - 0.9220 92.20%
Eye irritation - 0.5316 53.16%
Skin irritation - 0.6607 66.07%
Skin corrosion - 0.9046 90.46%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6896 68.96%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5548 55.48%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.7694 76.94%
Acute Oral Toxicity (c) III 0.6129 61.29%
Estrogen receptor binding - 0.7818 78.18%
Androgen receptor binding - 0.9117 91.17%
Thyroid receptor binding - 0.8100 81.00%
Glucocorticoid receptor binding - 0.8049 80.49%
Aromatase binding - 0.9025 90.25%
PPAR gamma - 0.9108 91.08%
Honey bee toxicity - 0.8062 80.62%
Biodegradation + 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.6364 63.64%

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
CHEMBL4040 P28482 MAP kinase ERK2 90.14% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.44% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.10% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.28% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 81.73% 95.93%

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 5324483
LOTUS LTS0193209
wikiData Q77625357