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(1S,2S,5S,14S,15R,18R,19S)-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-triene-10,20-diol

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 ffa8a320-3bca-47cf-b3b2-fa2062c5ebe4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name (1S,2S,5S,14S,15R,18R,19S)-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-triene-10,20-diol
SMILES (Canonical) CC12CCC3C4(CCCC3(C1CCC5(C2CC6=C(O5)C=CC(=C6)O)C)COC4O)C
SMILES (Isomeric) C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]5([C@H]2CC6=C(O5)C=CC(=C6)O)C)COC4O)C
InChI InChI=1S/C26H36O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-22,27-28H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,22?,23+,24-,25-,26-/m0/s1
InChI Key CZBILTFRGJCVGE-SGRHFYHLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H36O4
Molecular Weight 412.60 g/mol
Exact Mass 412.26135963 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5S,14S,15R,18R,19S)-5,15,19-trimethyl-6,21-dioxahexacyclo[17.3.3.01,18.02,15.05,14.07,12]pentacosa-7(12),8,10-triene-10,20-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9480 94.80%
Caco-2 + 0.5562 55.62%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8482 84.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.8062 80.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6602 66.02%
BSEP inhibitior + 0.8884 88.84%
P-glycoprotein inhibitior - 0.6290 62.90%
P-glycoprotein substrate - 0.5808 58.08%
CYP3A4 substrate + 0.6686 66.86%
CYP2C9 substrate + 0.6085 60.85%
CYP2D6 substrate - 0.7080 70.80%
CYP3A4 inhibition - 0.8614 86.14%
CYP2C9 inhibition - 0.9102 91.02%
CYP2C19 inhibition - 0.8766 87.66%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition + 0.5680 56.80%
CYP2C8 inhibition + 0.7240 72.40%
CYP inhibitory promiscuity - 0.9190 91.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6578 65.78%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9741 97.41%
Skin irritation - 0.7598 75.98%
Skin corrosion - 0.9569 95.69%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7203 72.03%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7209 72.09%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7958 79.58%
Acute Oral Toxicity (c) III 0.6231 62.31%
Estrogen receptor binding + 0.9452 94.52%
Androgen receptor binding + 0.7053 70.53%
Thyroid receptor binding + 0.7526 75.26%
Glucocorticoid receptor binding + 0.8164 81.64%
Aromatase binding + 0.8964 89.64%
PPAR gamma + 0.6744 67.44%
Honey bee toxicity - 0.8706 87.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9820 98.20%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.56% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL242 Q92731 Estrogen receptor beta 95.62% 98.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.46% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.63% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.31% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 86.63% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.43% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.56% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.28% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.69% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.47% 85.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.41% 92.94%
CHEMBL217 P14416 Dopamine D2 receptor 82.15% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.88% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.98% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.18% 90.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.09% 89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 122180076
LOTUS LTS0260431
wikiData Q104972632