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Baccharin B4

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 df6e60c4-bc6f-43ad-bb02-07cc104face1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (1R,3R,6R,8R,12S,14R,15S,18R,19E,21Z,25R,26S)-6,15-dihydroxy-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
SMILES (Canonical) CC1=CC2C3(CC1O)COC(=O)C4C(O4)(C(COC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)O)C
SMILES (Isomeric) CC1=C[C@@H]2[C@@]3(C[C@H]1O)COC(=O)[C@@H]4[C@](O4)([C@H](CO[C@H](/C=C/C=C\C(=O)O[C@H]5[C@]3(C6(CO6)[C@@H](C5)O2)C)[C@@H](C)O)O)C
InChI InChI=1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18-,19+,20-,21-,22-,24-,26-,27-,28-,29?/m1/s1
InChI Key ZGOCMMMDEQOCDU-APBVVRNWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38O11
Molecular Weight 562.60 g/mol
Exact Mass 562.24141202 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.50
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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Baccharinol B4
Baccharin B4
Baccharinoid B 4
MLS002703043
NSC269756
NSC-269756
SCHEMBL8527174
63783-94-8
BACCHARINOL (B800157K385 AND F351)
Verrucarin A,3'-epoxy-4'8-dihydroxy-7'-(1-hydroxyethyl)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Baccharin B4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9225 92.25%
Caco-2 - 0.7842 78.42%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6940 69.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9697 96.97%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9197 91.97%
P-glycoprotein inhibitior + 0.6893 68.93%
P-glycoprotein substrate + 0.9344 93.44%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.8750 87.50%
CYP2C9 inhibition - 0.9130 91.30%
CYP2C19 inhibition - 0.9035 90.35%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.8774 87.74%
CYP2C8 inhibition + 0.4946 49.46%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5517 55.17%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9375 93.75%
Skin irritation - 0.5805 58.05%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8081 80.81%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8052 80.52%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6013 60.13%
Acute Oral Toxicity (c) I 0.7336 73.36%
Estrogen receptor binding + 0.8180 81.80%
Androgen receptor binding + 0.7136 71.36%
Thyroid receptor binding + 0.5454 54.54%
Glucocorticoid receptor binding + 0.7995 79.95%
Aromatase binding + 0.6975 69.75%
PPAR gamma + 0.6528 65.28%
Honey bee toxicity - 0.6401 64.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9535 95.35%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.02% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.09% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.59% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 91.96% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.32% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.18% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.02% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.08% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.51% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.30% 99.23%
CHEMBL1871 P10275 Androgen Receptor 85.75% 96.43%
CHEMBL1951 P21397 Monoamine oxidase A 84.95% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.97% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 83.03% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.67% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.22% 86.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.19% 97.47%

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.
Baccharis megapotamica
Gymnosporia serrata
Strychnos nux-vomica

Cross-Links

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PubChem 21678373
NPASS NPC266189
LOTUS LTS0043574
wikiData Q104393223