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2Beta-Hydroxyarisanlactone C

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 51db2567-da75-4da1-a6ed-0177fde9afd5
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
SMILES (Canonical) CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7O)(C)C)C(=O)C3(O5)O)C)O
SMILES (Isomeric) C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H]([C@H](C(=O)O7)O)OC6(C)C)C(=O)[C@]3(O5)O)C)O
InChI InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,21-,24+,26-,27-,28-,29+/m1/s1
InChI Key LLEMQBRGGMFRMI-PMAKBTIZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H40O11
Molecular Weight 564.60 g/mol
Exact Mass 564.25706209 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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CHEMBL1171984

2D Structure

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2D Structure of 2Beta-Hydroxyarisanlactone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9224 92.24%
Caco-2 - 0.8193 81.93%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.8882 88.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.6877 68.77%
P-glycoprotein inhibitior + 0.6196 61.96%
P-glycoprotein substrate + 0.6162 61.62%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.7710 77.10%
CYP2C9 inhibition - 0.7618 76.18%
CYP2C19 inhibition - 0.7937 79.37%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.6066 60.66%
CYP2C8 inhibition + 0.5823 58.23%
CYP inhibitory promiscuity - 0.9821 98.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9283 92.83%
Skin irritation - 0.6017 60.17%
Skin corrosion - 0.8483 84.83%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8388 83.88%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.6725 67.25%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7491 74.91%
Acute Oral Toxicity (c) III 0.3759 37.59%
Estrogen receptor binding + 0.7191 71.91%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding - 0.5382 53.82%
Glucocorticoid receptor binding + 0.6956 69.56%
Aromatase binding + 0.7095 70.95%
PPAR gamma + 0.6637 66.37%
Honey bee toxicity - 0.7499 74.99%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9513 95.13%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.08% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.57% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.79% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.75% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.39% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.75% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.71% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.43% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.46% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.06% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.40% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.72% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.00% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.90% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.89% 93.04%
CHEMBL1902 P62942 FK506-binding protein 1A 84.10% 97.05%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.97% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 83.78% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.93% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 82.83% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 82.07% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 81.64% 98.03%
CHEMBL2581 P07339 Cathepsin D 81.57% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.47% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.42% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.41% 100.00%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.25% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.18% 93.56%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.16% 99.29%

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 arisanensis

Cross-Links

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PubChem 46872939
NPASS NPC274695
LOTUS LTS0253640
wikiData Q105153449