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Micrandilactone 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 4b11ed30-f7fb-4fc0-a855-3121b29818fc
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1R,3S,7S,10R,13S,14R,15R,17S,18S)-1,14,15-trihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
SMILES (Canonical) CC1=CC(OC1=O)C(C(C)C2CC(C3(C2(CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)C)O)C)O)O)O
SMILES (Isomeric) CC1=C[C@@H](OC1=O)[C@@H]([C@H](C)[C@@H]2C[C@H]([C@@]3([C@]2(CC[C@@]4([C@@H]3CC[C@H]5[C@@]6(C4)[C@H](CC(=O)O6)OC5(C)C)O)C)O)O)O
InChI InChI=1S/C29H42O9/c1-14-10-17(36-24(14)33)23(32)15(2)16-11-20(30)29(35)19-7-6-18-25(3,4)37-21-12-22(31)38-28(18,21)13-27(19,34)9-8-26(16,29)5/h10,15-21,23,30,32,34-35H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19+,20-,21+,23-,26+,27-,28+,29+/m1/s1
InChI Key LGYLRQGGJPTPQG-BLPBXWTOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O9
Molecular Weight 534.60 g/mol
Exact Mass 534.28288291 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(1R,3S,7S,10R,13S,14R,15R,17S,18S)-1,14,15-trihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
2H-Furo[3,2-b]indeno[4',5':5,6]cyclohepta[1,2-c]furan-2-one, 10-[(1R,2R)-2-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-2-hydroxy-1-methylethyl]hexadecahydro-7b,8,12a-trihydroxy-5,5,10a-trimethyl-, (3aS,5aR,7aS,7bR,8R,10S,10aS,12aR,13aS)-
trihydroxy-[(1R,2R)-2-hydroxy-1-methyl-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]ethyl]-trimethyl-[?]one

2D Structure

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2D Structure of Micrandilactone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9345 93.45%
Caco-2 - 0.7939 79.39%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6731 67.31%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6321 63.21%
BSEP inhibitior - 0.5158 51.58%
P-glycoprotein inhibitior - 0.4929 49.29%
P-glycoprotein substrate + 0.5961 59.61%
CYP3A4 substrate + 0.6917 69.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8935 89.35%
CYP3A4 inhibition - 0.7130 71.30%
CYP2C9 inhibition - 0.6784 67.84%
CYP2C19 inhibition - 0.7910 79.10%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.7636 76.36%
CYP2C8 inhibition + 0.6623 66.23%
CYP inhibitory promiscuity - 0.9634 96.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5038 50.38%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9337 93.37%
Skin irritation + 0.5373 53.73%
Skin corrosion - 0.8921 89.21%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5353 53.53%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.7982 79.82%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8438 84.38%
Acute Oral Toxicity (c) I 0.3067 30.67%
Estrogen receptor binding + 0.7565 75.65%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding - 0.5113 51.13%
Glucocorticoid receptor binding + 0.6651 66.51%
Aromatase binding + 0.7868 78.68%
PPAR gamma + 0.5919 59.19%
Honey bee toxicity - 0.7277 72.77%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9848 98.48%

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 95.83% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.41% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.95% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.74% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.11% 97.79%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.93% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.33% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.10% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.06% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.97% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.58% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.77% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.76% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.06% 96.61%

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 micrantha

Cross-Links

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PubChem 5279526
LOTUS LTS0091232
wikiData Q105151633