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Ansaseomycin B

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 fefa97cb-c2eb-42dd-8c68-48a22241ff70
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name (1R,5S,8S,9E,12S,13R,15E,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo[20.3.1.01,5.08,25.018,23]hexacosa-6,9,15,18(23),19,21-hexaene-3,11,17,24,26-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H35NO8/c1-13(2)10-18-11-17-7-8-19-12-21(35)33-32(19)25(17)30(40)22-23(28(38)16(5)29(39)24(22)31(32)41)26(36)14(3)6-9-20(34)15(4)27(18)37/h6-8,11,13,15,17,19-20,25,34,38-39H,9-10,12H2,1-5H3,(H,33,35)/b14-6+,18-11+/t15-,17-,19+,20+,25-,32+/m0/s1
InChI Key AJWGGFMULPXHBT-XUXDUDAXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H35NO8
Molecular Weight 561.60 g/mol
Exact Mass 561.23626707 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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(1R,5S,8S,9E,12S,13R,15E,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo[20.3.1.01,5.08,25.018,23]hexacosa-6,9,15,18(23),19,21-hexaene-3,11,17,24,26-pentone
(1R,5S,8S,9E,12S,13R,15E,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo(20.3.1.01,5.08,25.018,23)hexacosa-6,9,15,18(23),19,21-hexaene-3,11,17,24,26-pentone
RefChem:112930
CHEBI:209758

2D Structure

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2D Structure of Ansaseomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7952 79.52%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5448 54.48%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9500 95.00%
P-glycoprotein inhibitior - 0.4375 43.75%
P-glycoprotein substrate + 0.6233 62.33%
CYP3A4 substrate + 0.6699 66.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition - 0.9138 91.38%
CYP2C9 inhibition - 0.5833 58.33%
CYP2C19 inhibition - 0.6514 65.14%
CYP2D6 inhibition - 0.8932 89.32%
CYP1A2 inhibition - 0.6333 63.33%
CYP2C8 inhibition - 0.5689 56.89%
CYP inhibitory promiscuity + 0.6766 67.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5376 53.76%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.7837 78.37%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4700 47.00%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6034 60.34%
skin sensitisation - 0.8217 82.17%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6726 67.26%
Acute Oral Toxicity (c) III 0.4710 47.10%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.5144 51.44%
Glucocorticoid receptor binding + 0.8124 81.24%
Aromatase binding + 0.5853 58.53%
PPAR gamma + 0.7899 78.99%
Honey bee toxicity - 0.7502 75.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9451 94.51%

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 99.38% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 97.72% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.22% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.19% 95.56%
CHEMBL325 Q13547 Histone deacetylase 1 93.24% 95.92%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.86% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.71% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.51% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.36% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.66% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.60% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.37% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.92% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.28% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 83.09% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.96% 96.47%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.85% 95.52%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.07% 83.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.66% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.67% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.38% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.16% 93.03%

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 146683203
LOTUS LTS0196067
wikiData Q104913413