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MicrandilactoneB

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 aec0a77b-38bc-45c7-acf2-6586ab23f79d
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1S,3R,7R,10S,13R,14R,16S,18R,19R)-1-hydroxy-18-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one
SMILES (Canonical) CC1=CC(OC1=O)C(C(C)C2CC3C4(C2(CCC5(C4CCC6C(OC7C6(C5)OC(=O)C7)(C)C)O)C)O3)O
SMILES (Isomeric) CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@H]2C[C@H]3[C@@]4([C@@]2(CC[C@]5([C@H]4CC[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)O)C)O3)O
InChI InChI=1S/C29H40O8/c1-14-10-17(34-24(14)32)23(31)15(2)16-11-21-29(36-21)19-7-6-18-25(3,4)35-20-12-22(30)37-28(18,20)13-27(19,33)9-8-26(16,29)5/h10,15-21,23,31,33H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,23-,26+,27-,28+,29-/m0/s1
InChI Key NOPJKUNZSJEAIR-CKJYOAKFSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O8
Molecular Weight 516.60 g/mol
Exact Mass 516.27231823 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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861888-12-2
MicrandilactoneB
(1S,3R,7R,10S,13R,14R,16S,18R,19R)-1-Hydroxy-18-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,19-trimethyl-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-5-one
(2S,2aS,4aR,5aS,8aS, 10aR,12aS,12bS,13aR)-4a-hydroxy-2- (1R,2R)-2-hydroxy-1-methyl-2-((2R)-4-methyl-5-oxo-2,5-dihydro-2- furanyl)ethyl-2a,10,10-trimethylperhydrofuro(3,2- b)oxireno(2'',3'':3',3a')indeno(4',5':5,6)-cyclohepta(c)furan-7-one

2D Structure

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2D Structure of MicrandilactoneB

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 - 0.7614 76.14%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7229 72.29%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6353 63.53%
BSEP inhibitior + 0.5623 56.23%
P-glycoprotein inhibitior - 0.4490 44.90%
P-glycoprotein substrate + 0.5733 57.33%
CYP3A4 substrate + 0.6944 69.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8915 89.15%
CYP3A4 inhibition - 0.5963 59.63%
CYP2C9 inhibition - 0.7941 79.41%
CYP2C19 inhibition - 0.8669 86.69%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.7819 78.19%
CYP2C8 inhibition + 0.6314 63.14%
CYP inhibitory promiscuity - 0.9577 95.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4771 47.71%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9354 93.54%
Skin irritation + 0.5180 51.80%
Skin corrosion - 0.8972 89.72%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5711 57.11%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.7881 78.81%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7253 72.53%
Acute Oral Toxicity (c) I 0.5457 54.57%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7456 74.56%
Thyroid receptor binding + 0.5304 53.04%
Glucocorticoid receptor binding + 0.7112 71.12%
Aromatase binding + 0.7957 79.57%
PPAR gamma + 0.6204 62.04%
Honey bee toxicity - 0.7099 70.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9865 98.65%

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
CHEMBL1937 Q92769 Histone deacetylase 2 96.08% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.70% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.94% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.51% 96.09%
CHEMBL4072 P07858 Cathepsin B 89.24% 93.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.54% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.42% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.68% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.84% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.63% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.53% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.44% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.26% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.20% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.44% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.74% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.57% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.47% 96.47%

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.
Kadsura coccinea
Schisandra chinensis

Cross-Links

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PubChem 16681613
LOTUS LTS0212900
wikiData Q105182694