22,23-Dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

Details

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Internal ID 92d6af56-5380-4d2a-8c27-b94ef5ac05ca
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name 22,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
SMILES (Canonical) CC1C2C(C3(C4C(CCC56CC78C(CC=C5C(=O)C4(O2)O6)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)O)OC1=O
SMILES (Isomeric) CC1C2C(C3(C4C(CCC56CC78C(CC=C5C(=O)C4(O2)O6)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)O)OC1=O
InChI InChI=1S/C29H34O11/c1-12-17-19(36-20(12)32)28(35)21-24(4,22(33)25(28,5)34)8-9-26-11-27-14(23(2,3)37-15(27)10-16(30)38-27)7-6-13(26)18(31)29(21,39-17)40-26/h6,12,14-15,17,19,21,34-35H,7-11H2,1-5H3
InChI Key IYDZDFROMNTTBD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H34O11
Molecular Weight 558.60 g/mol
Exact Mass 558.21011190 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 11
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 22,23-Dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9294 92.94%
Caco-2 - 0.7752 77.52%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8258 82.58%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9675 96.75%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9424 94.24%
P-glycoprotein inhibitior + 0.6737 67.37%
P-glycoprotein substrate + 0.6088 60.88%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8966 89.66%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.7863 78.63%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.5244 52.44%
CYP2C8 inhibition + 0.6727 67.27%
CYP inhibitory promiscuity - 0.9661 96.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4404 44.04%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9021 90.21%
Skin irritation + 0.5534 55.34%
Skin corrosion - 0.8677 86.77%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6940 69.40%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7977 79.77%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6093 60.93%
Acute Oral Toxicity (c) III 0.3966 39.66%
Estrogen receptor binding + 0.7117 71.17%
Androgen receptor binding + 0.7755 77.55%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.7213 72.13%
Aromatase binding + 0.7344 73.44%
PPAR gamma + 0.6832 68.32%
Honey bee toxicity - 0.7115 71.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.55% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.04% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 88.87% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.94% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.69% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.88% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.87% 97.14%
CHEMBL2581 P07339 Cathepsin D 82.93% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.53% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.43% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.38% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.82% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.30% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.08% 96.90%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.60% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.43% 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 henryi
Schisandra lancifolia
Schisandra propinqua
Schisandra rubriflora

Cross-Links

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PubChem 162914299
LOTUS LTS0170285
wikiData Q105122693