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7,10-Dihydroxydeacetyldihydrobotrydial-1

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 590174de-c69b-41a4-8668-bd675ab945d7
Taxonomy Organoheterocyclic compounds > Pyrans
IUPAC Name (1R,3R,4S,7S,9R,11S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-3,7,11-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O4/c1-7-5-8(16)10-11-9(7)12(17)19-6-15(11,4)13(18)14(10,2)3/h7-8,10,12-13,16-18H,5-6H2,1-4H3/t7-,8+,10-,12+,13-,15-/m1/s1
InChI Key NGEOWCSCCIYZLE-BDTCJLSISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O4
Molecular Weight 268.35 g/mol
Exact Mass 268.16745924 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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7,10-Dihydroxydeacetyldihydrobotrydial-1

2D Structure

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2D Structure of 7,10-Dihydroxydeacetyldihydrobotrydial-1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9734 97.34%
Caco-2 - 0.5271 52.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6489 64.89%
OATP2B1 inhibitior - 0.8470 84.70%
OATP1B1 inhibitior + 0.9144 91.44%
OATP1B3 inhibitior + 0.9513 95.13%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9276 92.76%
P-glycoprotein inhibitior - 0.9188 91.88%
P-glycoprotein substrate - 0.8159 81.59%
CYP3A4 substrate + 0.5644 56.44%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.7812 78.12%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.7873 78.73%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.7031 70.31%
CYP2C8 inhibition - 0.7009 70.09%
CYP inhibitory promiscuity - 0.7963 79.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.4834 48.34%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.5819 58.19%
Skin irritation - 0.6377 63.77%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6145 61.45%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.7501 75.01%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5207 52.07%
Acute Oral Toxicity (c) III 0.4285 42.85%
Estrogen receptor binding + 0.5297 52.97%
Androgen receptor binding - 0.4940 49.40%
Thyroid receptor binding + 0.6074 60.74%
Glucocorticoid receptor binding - 0.5816 58.16%
Aromatase binding - 0.5801 58.01%
PPAR gamma - 0.5927 59.27%
Honey bee toxicity - 0.7631 76.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8835 88.35%

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 94.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.05% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.99% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.91% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.25% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.81% 97.25%

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 11425649
LOTUS LTS0158186
wikiData Q77569369