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Rhizoxin Z1

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 90c989dd-8bcd-4b4c-8955-3d9ebe87bddc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid
SMILES (Canonical) CC1C=CC2C(O2)(C(CC(OC(=O)C=CCC(CC1O)CC(=O)O)C(C)C(C(=CC=CC(=CC3=COC(=N3)C)C)C)OC)O)C
SMILES (Isomeric) C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)/C=C/C[C@H](C[C@H]1O)CC(=O)O)[C@H](C)[C@H](/C(=C/C=C/C(=C\C3=COC(=N3)C)/C)/C)OC)O)C
InChI InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9+,15-14+,21-16-,23-11+/t22-,24+,26-,28-,29+,30+,31-,34+,35-/m1/s1
InChI Key FAIGGHHPKTYDHM-NJUOIZJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49NO9
Molecular Weight 627.80 g/mol
Exact Mass 627.34073214 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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2-[(1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid
2-((1R,2S,4S,7E,10R,12R,13R,14E,16R)-2,12-dihydroxy-4-((2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl)-1,13-dimethyl-6-oxo-5,17-dioxabicyclo(14.1.0)heptadeca-7,14-dien-10-yl)acetic acid
RefChem:179223
CHEBI:220060

2D Structure

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2D Structure of Rhizoxin Z1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9121 91.21%
Caco-2 - 0.8373 83.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.3570 35.70%
OATP2B1 inhibitior - 0.5719 57.19%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7953 79.53%
P-glycoprotein substrate + 0.7400 74.00%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.8932 89.32%
CYP2C9 inhibition - 0.8330 83.30%
CYP2C19 inhibition - 0.8371 83.71%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.7767 77.67%
CYP2C8 inhibition + 0.6942 69.42%
CYP inhibitory promiscuity - 0.8250 82.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4537 45.37%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.7473 74.73%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7171 71.71%
Micronuclear + 0.6359 63.59%
Hepatotoxicity + 0.6430 64.30%
skin sensitisation - 0.8134 81.34%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8390 83.90%
Acute Oral Toxicity (c) III 0.4488 44.88%
Estrogen receptor binding + 0.8260 82.60%
Androgen receptor binding + 0.6415 64.15%
Thyroid receptor binding + 0.5977 59.77%
Glucocorticoid receptor binding + 0.7820 78.20%
Aromatase binding + 0.5973 59.73%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.7209 72.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.5573 55.73%

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 99.15% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 98.78% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.79% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.41% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 88.27% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.12% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.07% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.42% 96.00%
CHEMBL2581 P07339 Cathepsin D 86.41% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.11% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.98% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.83% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.19% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.07% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.39% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.04% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.96% 89.34%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.58% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.93% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 80.73% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%

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 101408706
LOTUS LTS0036418
wikiData Q77568697