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(1S,3aR,3bS,4S,5aS,7aS,8aR,11aR,13R,13aS,14S,15aR,16aS,16bS,17aR)-14-Hydroxy-13-(hydroxymethyl)-1,4,5a,13-tetramethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone

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 e7bd8a81-e406-493e-82c1-bed04770b606
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name (1S,3R,7R,9R,10S,11S,13R,15S,17R,18S,21R,22S,23S,25S,29S)-11-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36O11/c1-11-17-19-18(12(2)24(35)36-19)39-29-21(17)25(3,22(11)33)5-6-27(40-29)9-28-15(8-16(32)38-28)37-26(4,10-30)20(28)14(31)7-13(27)23(29)34/h11-15,17-21,30-31H,5-10H2,1-4H3/t11-,12-,13-,14-,15+,17+,18+,19+,20-,21-,25-,26-,27-,28-,29-/m0/s1
InChI Key APIHWALHOUMNBW-VPSGVYNGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(1S,3aR,3bS,4S,5aS,7aS,8aR,11aR,13R,13aS,14S,15aR,16aS,16bS,17aR)-14-Hydroxy-13-(hydroxymethyl)-1,4,5a,13-tetramethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone

2D Structure

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2D Structure of (1S,3aR,3bS,4S,5aS,7aS,8aR,11aR,13R,13aS,14S,15aR,16aS,16bS,17aR)-14-Hydroxy-13-(hydroxymethyl)-1,4,5a,13-tetramethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8423 84.23%
Caco-2 - 0.7873 78.73%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7219 72.19%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9509 95.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8126 81.26%
P-glycoprotein inhibitior + 0.6593 65.93%
P-glycoprotein substrate + 0.6169 61.69%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8256 82.56%
CYP2C9 inhibition - 0.9223 92.23%
CYP2C19 inhibition - 0.9365 93.65%
CYP2D6 inhibition - 0.9684 96.84%
CYP1A2 inhibition - 0.8602 86.02%
CYP2C8 inhibition + 0.5210 52.10%
CYP inhibitory promiscuity - 0.9844 98.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5519 55.19%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.5365 53.65%
Skin corrosion - 0.9135 91.35%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6336 63.36%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5774 57.74%
skin sensitisation - 0.9323 93.23%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7485 74.85%
Acute Oral Toxicity (c) III 0.3861 38.61%
Estrogen receptor binding + 0.7751 77.51%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.5142 51.42%
Glucocorticoid receptor binding + 0.7430 74.30%
Aromatase binding + 0.7279 72.79%
PPAR gamma + 0.6658 66.58%
Honey bee toxicity - 0.6891 68.91%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7897 78.97%

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 99.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.55% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 94.50% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.62% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.00% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.52% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 87.98% 97.79%
CHEMBL4040 P28482 MAP kinase ERK2 86.19% 83.82%
CHEMBL233 P35372 Mu opioid receptor 85.23% 97.93%
CHEMBL259 P32245 Melanocortin receptor 4 84.36% 95.38%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.35% 91.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.25% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.90% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.54% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.44% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.05% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.69% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.28% 97.05%
CHEMBL2581 P07339 Cathepsin D 82.24% 98.95%
CHEMBL325 Q13547 Histone deacetylase 1 80.88% 95.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.48% 97.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.21% 95.50%

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 grandiflora

Cross-Links

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PubChem 44482064
LOTUS LTS0224059
wikiData Q104916314