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Rifamycin 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 817f30dc-64b9-4465-a945-e0758d9dca0e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
InChI Key SQTCRTQCPJICLD-KTQDUKAHSA-N
Popularity 312 references in papers

Physical and Chemical Properties

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Molecular Formula C39H49NO14
Molecular Weight 755.80 g/mol
Exact Mass 755.31530524 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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Nancimycin
4-O-(Carboxymethyl)rifamycin
13929-35-6
8DDB535DJI
Nacimycin
Rifamycin, 4-O-(carboxymethyl)-
Rifomycin B
NCI 145-604
Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate
UNII-8DDB535DJI
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Rifamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8431 84.31%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5197 51.97%
OATP2B1 inhibitior - 0.5183 51.83%
OATP1B1 inhibitior + 0.7410 74.10%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9787 97.87%
P-glycoprotein inhibitior - 0.4594 45.94%
P-glycoprotein substrate + 0.8063 80.63%
CYP3A4 substrate + 0.6455 64.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8891 88.91%
CYP3A4 inhibition - 0.6802 68.02%
CYP2C9 inhibition - 0.8403 84.03%
CYP2C19 inhibition - 0.8844 88.44%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.8185 81.85%
CYP2C8 inhibition + 0.8154 81.54%
CYP inhibitory promiscuity - 0.7865 78.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4870 48.70%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.8116 81.16%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.5401 54.01%
Human Ether-a-go-go-Related Gene inhibition + 0.6563 65.63%
Micronuclear + 0.8659 86.59%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8467 84.67%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8503 85.03%
Acute Oral Toxicity (c) III 0.7666 76.66%
Estrogen receptor binding + 0.8330 83.30%
Androgen receptor binding + 0.8055 80.55%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7881 78.81%
Aromatase binding + 0.6580 65.80%
PPAR gamma + 0.7929 79.29%
Honey bee toxicity - 0.7003 70.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8941 89.41%

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 99.70% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.56% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 95.71% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.49% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.89% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.05% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.82% 94.42%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.65% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.39% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.11% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.95% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.45% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.86% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.82% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.99% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.95% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.31% 91.07%
CHEMBL3474 P14555 Phospholipase A2 group IIA 81.39% 94.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.27% 96.77%

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 5459948
LOTUS LTS0261501
wikiData Q27102689