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Bisisorhizopodin

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 49322949-81c9-42c2-9879-47378e1a8069
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name N-[13-[21-[14-[formyl(methyl)amino]-3-hydroxy-5,11-dimethoxy-2,6,10-trimethyl-9-oxotetradec-13-en-2-yl]-7,25-dihydroxy-9,15,27,33-tetramethoxy-5,23-dioxo-4,18,22,36-tetraoxa-37,38-diazatricyclo[32.2.1.116,19]octatriaconta-1(37),10,12,16,19(38),28,30,34-octaen-3-yl]-12-hydroxy-4,10-dimethoxy-5,9,13-trimethyl-6-oxotetradec-1-enyl]-N-methylformamide
SMILES (Canonical) CC(CCC(=O)C(C)C(CC=CN(C)C=O)OC)C(CC(C(C)(C)C1CC2=NC(=CO2)C(CC=CC=CC(CC(CC(=O)OC(CC3=NC(=CO3)C(CC=CC=CC(CC(CC(=O)O1)O)OC)OC)C(C)(C)C(CC(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)O)O)OC)OC)O)OC
SMILES (Isomeric) CC(CCC(=O)C(C)C(CC=CN(C)C=O)OC)C(CC(C(C)(C)C1CC2=NC(=CO2)C(CC=CC=CC(CC(CC(=O)OC(CC3=NC(=CO3)C(CC=CC=CC(CC(CC(=O)O1)O)OC)OC)C(C)(C)C(CC(C(C)CCC(=O)C(C)C(CC=CN(C)C=O)OC)OC)O)O)OC)OC)O)OC
InChI InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-69(89)77(5,6)71-45-73-79-59(47-101-73)65(97-15)29-23-19-22-28-58(94-12)40-56(86)42-76(92)104-72(46-74-80-60(48-102-74)66(98-16)30-24-20-21-27-57(93-11)39-55(85)41-75(91)103-71)78(7,8)70(90)44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3
InChI Key HFHQQMWRBGWMPN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C78H124N4O22
Molecular Weight 1469.80 g/mol
Exact Mass 1468.87072160 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 9.82
H-Bond Acceptor 24
H-Bond Donor 4
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bisisorhizopodin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7365 73.65%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5569 55.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9893 98.93%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.7919 79.19%
CYP3A4 substrate + 0.7267 72.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.6466 64.66%
CYP2C9 inhibition - 0.8395 83.95%
CYP2C19 inhibition - 0.7914 79.14%
CYP2D6 inhibition - 0.9070 90.70%
CYP1A2 inhibition - 0.8634 86.34%
CYP2C8 inhibition + 0.7577 75.77%
CYP inhibitory promiscuity - 0.9086 90.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5197 51.97%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7057 70.57%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6086 60.86%
skin sensitisation - 0.8598 85.98%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6860 68.60%
Acute Oral Toxicity (c) III 0.6288 62.88%
Estrogen receptor binding + 0.6467 64.67%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.7266 72.66%
Glucocorticoid receptor binding + 0.8130 81.30%
Aromatase binding + 0.6851 68.51%
PPAR gamma + 0.8172 81.72%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8754 87.54%

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
CHEMBL2581 P07339 Cathepsin D 97.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.99% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.56% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.79% 92.29%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.76% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.74% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.69% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.60% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.47% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.70% 94.73%
CHEMBL4073 P09237 Matrix metalloproteinase 7 87.96% 97.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.39% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.90% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.35% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.71% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.43% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.31% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.26% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.89% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.73% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.11% 89.34%

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.
There are no matching plants.

Cross-Links

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PubChem 139587753
LOTUS LTS0093948
wikiData Q77573276