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14,19-Dihydroxy-9-(hydroxymethyl)-9,17,19,24-tetramethyl-4,8,15,22,26,28-hexaoxanonacyclo[14.12.1.117,20.01,13.03,7.03,10.014,27.021,25.027,30]triacontane-5,18,23-trione

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 860aeca8-b60e-453e-a39a-be9fc59d52b6
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name 14,19-dihydroxy-9-(hydroxymethyl)-9,17,19,24-tetramethyl-4,8,15,22,26,28-hexaoxanonacyclo[14.12.1.117,20.01,13.03,7.03,10.014,27.021,25.027,30]triacontane-5,18,23-trione
SMILES (Canonical) CC1C2C(C3C4C(C5CC67CC89C(CCC6C(C4(O2)O7)(O5)O)C(OC8CC(=O)O9)(C)CO)(C(=O)C3(C)O)C)OC1=O
SMILES (Isomeric) CC1C2C(C3C4C(C5CC67CC89C(CCC6C(C4(O2)O7)(O5)O)C(OC8CC(=O)O9)(C)CO)(C(=O)C3(C)O)C)OC1=O
InChI InChI=1S/C29H36O12/c1-11-18-19(36-21(11)32)17-20-24(3,22(33)25(17,4)34)15-8-26-9-27-12(23(2,10-30)37-14(27)7-16(31)39-27)5-6-13(26)28(35,38-15)29(20,40-18)41-26/h11-15,17-20,30,34-35H,5-10H2,1-4H3
InChI Key NJTZWXJTMLGIFW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O12
Molecular Weight 576.60 g/mol
Exact Mass 576.22067658 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.27
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14,19-Dihydroxy-9-(hydroxymethyl)-9,17,19,24-tetramethyl-4,8,15,22,26,28-hexaoxanonacyclo[14.12.1.117,20.01,13.03,7.03,10.014,27.021,25.027,30]triacontane-5,18,23-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8575 85.75%
Caco-2 - 0.8203 82.03%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8127 81.27%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9084 90.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5717 57.17%
BSEP inhibitior + 0.8396 83.96%
P-glycoprotein inhibitior + 0.6353 63.53%
P-glycoprotein substrate + 0.6693 66.93%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.8697 86.97%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.9721 97.21%
CYP1A2 inhibition - 0.8635 86.35%
CYP2C8 inhibition + 0.5328 53.28%
CYP inhibitory promiscuity - 0.9660 96.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5839 58.39%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.5903 59.03%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5540 55.40%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5241 52.41%
skin sensitisation - 0.9451 94.51%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7430 74.30%
Acute Oral Toxicity (c) I 0.3987 39.87%
Estrogen receptor binding + 0.7441 74.41%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding + 0.5367 53.67%
Glucocorticoid receptor binding + 0.6617 66.17%
Aromatase binding + 0.7310 73.10%
PPAR gamma + 0.6643 66.43%
Honey bee toxicity - 0.7250 72.50%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9293 92.93%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.30% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.03% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.96% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.35% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.66% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.06% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.21% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.09% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.88% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 82.95% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.90% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.74% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.62% 95.83%
CHEMBL299 P17252 Protein kinase C alpha 81.90% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.39% 96.90%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.57% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.52% 86.33%

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.
Schisandra sphenanthera

Cross-Links

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PubChem 72995226
LOTUS LTS0265795
wikiData Q105180323