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Theobroxide

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 e80499d4-2827-4288-8cf1-1ca7c350c4e4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES (Canonical) CC1=CC(C2C(C1O)O2)O
SMILES (Isomeric) CC1=C[C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O
InChI InChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1
InChI Key OICXPDKRWDNGQZ-WNJXEPBRSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O3
Molecular Weight 142.15 g/mol
Exact Mass 142.062994177 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.56
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
142449-87-4

2D Structure

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2D Structure of Theobroxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9814 98.14%
Caco-2 - 0.8103 81.03%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5186 51.86%
OATP2B1 inhibitior - 0.8631 86.31%
OATP1B1 inhibitior + 0.9304 93.04%
OATP1B3 inhibitior + 0.9739 97.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9751 97.51%
P-glycoprotein inhibitior - 0.9704 97.04%
P-glycoprotein substrate - 0.9718 97.18%
CYP3A4 substrate - 0.6665 66.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7523 75.23%
CYP3A4 inhibition - 0.9509 95.09%
CYP2C9 inhibition - 0.8566 85.66%
CYP2C19 inhibition - 0.5446 54.46%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.7682 76.82%
CYP2C8 inhibition - 0.9644 96.44%
CYP inhibitory promiscuity - 0.6067 60.67%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8408 84.08%
Carcinogenicity (trinary) Non-required 0.4909 49.09%
Eye corrosion - 0.8868 88.68%
Eye irritation - 0.7140 71.40%
Skin irritation + 0.6217 62.17%
Skin corrosion - 0.7923 79.23%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8412 84.12%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation + 0.5105 51.05%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5670 56.70%
Acute Oral Toxicity (c) III 0.4468 44.68%
Estrogen receptor binding - 0.8221 82.21%
Androgen receptor binding - 0.8944 89.44%
Thyroid receptor binding - 0.6945 69.45%
Glucocorticoid receptor binding - 0.8810 88.10%
Aromatase binding - 0.8789 87.89%
PPAR gamma - 0.7636 76.36%
Honey bee toxicity - 0.9446 94.46%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.4187 41.87%

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
CHEMBL3401 O75469 Pregnane X receptor 87.06% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 84.20% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.27% 96.09%

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.
Carthamus arborescens

Cross-Links

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PubChem 10898814
NPASS NPC19000
LOTUS LTS0029541
wikiData Q105192452