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7-[12-[(4,14-Dihydroxy-11,13-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl)methyl]-4,13-dihydroxy-1,5,12-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-yl]-3,4-dimethylhepta-2,4-dienal

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 6c1cac1d-ca63-4790-8c34-8099cbfd35c6
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name 7-[12-[(4,14-dihydroxy-11,13-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl)methyl]-4,13-dihydroxy-1,5,12-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-yl]-3,4-dimethylhepta-2,4-dienal
SMILES (Canonical) CC1C(OC2CC3C(CCC(C(O3)(C)CC4CC(C5C(O4)CCC6(C(O5)CC(C(O6)C)O)C)O)O)(OC2C1O)C)CCC=C(C)C(=CC=O)C
SMILES (Isomeric) CC1C(OC2CC3C(CCC(C(O3)(C)CC4CC(C5C(O4)CCC6(C(O5)CC(C(O6)C)O)C)O)O)(OC2C1O)C)CCC=C(C)C(=CC=O)C
InChI InChI=1S/C39H62O11/c1-21(22(2)13-16-40)9-8-10-28-23(3)34(44)36-30(46-28)19-33-38(6,50-36)15-12-31(43)39(7,49-33)20-25-17-27(42)35-29(45-25)11-14-37(5)32(47-35)18-26(41)24(4)48-37/h9,13,16,23-36,41-44H,8,10-12,14-15,17-20H2,1-7H3
InChI Key TWCVJOCBMKLVLJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O11
Molecular Weight 706.90 g/mol
Exact Mass 706.42921279 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[12-[(4,14-Dihydroxy-11,13-dimethyl-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl)methyl]-4,13-dihydroxy-1,5,12-trimethyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-yl]-3,4-dimethylhepta-2,4-dienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9730 97.30%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6729 67.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8365 83.65%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7064 70.64%
BSEP inhibitior + 0.9252 92.52%
P-glycoprotein inhibitior + 0.7686 76.86%
P-glycoprotein substrate + 0.6634 66.34%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8524 85.24%
CYP3A4 inhibition - 0.8214 82.14%
CYP2C9 inhibition - 0.9076 90.76%
CYP2C19 inhibition - 0.8521 85.21%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.8058 80.58%
CYP2C8 inhibition + 0.6188 61.88%
CYP inhibitory promiscuity - 0.9431 94.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9184 91.84%
Skin irritation + 0.5642 56.42%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8427 84.27%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.6374 63.74%
skin sensitisation - 0.8026 80.26%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8280 82.80%
Acute Oral Toxicity (c) III 0.4031 40.31%
Estrogen receptor binding + 0.7690 76.90%
Androgen receptor binding + 0.7045 70.45%
Thyroid receptor binding - 0.5752 57.52%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding + 0.6485 64.85%
PPAR gamma + 0.7086 70.86%
Honey bee toxicity - 0.6840 68.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9445 94.45%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.63% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.61% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 88.83% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.61% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.52% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.20% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.23% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.57% 90.24%
CHEMBL1871 P10275 Androgen Receptor 85.13% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.86% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.13% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.75% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.30% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.89% 85.31%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.89% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.88% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.05% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.04% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.55% 100.00%

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 163083834
LOTUS LTS0174055
wikiData Q105265734