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Isorhizopodin

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 6e6c78c7-6421-46e1-b0a2-5b4825e8f62b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name N-[11-[3-[14-[formyl(methyl)amino]-3-hydroxy-5,11-dimethoxy-2,6,10-trimethyl-9-oxotetradec-13-en-2-yl]-7,21,27-trihydroxy-9,15,29,35-tetramethoxy-22,22-dimethyl-5,25-dioxo-4,18,24,38-tetraoxa-39,40-diazatricyclo[34.2.1.116,19]tetraconta-1(39),10,12,16,19(40),30,32,36-octaen-23-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
SMILES (Canonical) CC(CCC(=O)C(C)C(CC=CN(C)C=O)OC)C(CC1C(C(CC2=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)(C)C)OC
SMILES (Isomeric) CC(CCC(=O)C(C)C(CC=CN(C)C=O)OC)C(CC1C(C(CC2=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)(C)C)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)72-46-74-80-60(48-102-74)66(98-16)30-24-20-22-27-57(93-11)39-55(85)41-75(91)103-71(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)45-73-79-59(47-101-73)65(97-15)29-23-19-21-28-58(94-12)40-56(86)42-76(92)104-72/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3
InChI Key MEWISJWGMKBQQA-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 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isorhizopodin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7165 71.65%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5746 57.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8047 80.47%
OATP1B3 inhibitior + 0.9187 91.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8214 82.14%
CYP3A4 substrate + 0.7464 74.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8404 84.04%
CYP2C19 inhibition - 0.7913 79.13%
CYP2D6 inhibition - 0.9167 91.67%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition + 0.8160 81.60%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5171 51.71%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.7764 77.64%
Skin corrosion - 0.9131 91.31%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7271 72.71%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6086 60.86%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6292 62.92%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.6767 67.67%
Androgen receptor binding + 0.7711 77.11%
Thyroid receptor binding + 0.7373 73.73%
Glucocorticoid receptor binding + 0.8295 82.95%
Aromatase binding + 0.6596 65.96%
PPAR gamma + 0.8213 82.13%
Honey bee toxicity - 0.5857 58.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9161 91.61%

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 98.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.52% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.73% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.95% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 91.83% 97.79%
CHEMBL4073 P09237 Matrix metalloproteinase 7 91.64% 97.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.95% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.91% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.41% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.16% 92.29%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.31% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.90% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 86.48% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.79% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.68% 100.00%
CHEMBL283 P08254 Matrix metalloproteinase 3 84.14% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.50% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.40% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.10% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.46% 94.00%

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 139585871
LOTUS LTS0160195
wikiData Q77493725