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Antibiotic DC 45A

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 9774f155-2917-4c73-9585-213346bf48ab
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
IUPAC Name [6-[17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C68CO8)(O7)C(OC)OC)OC9CC(C(C(O9)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)OC(=O)C
SMILES (Isomeric) CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C68CO8)(O7)C(OC)OC)OC9CC(C(C(O9)C)(C(=O)C)O)O)C)C(=C23)OC)O)O)(C)O)OC(=O)C
InChI InChI=1S/C42H52O20/c1-15-10-20-27(31(48)29-28(32(20)51-7)22(11-21(45)30(29)47)58-25-13-38(6,49)35(16(2)55-25)57-19(5)44)33-26(15)34-36-41(60-33,39(14-54-39)42(61-34,62-36)37(52-8)53-9)59-24-12-23(46)40(50,17(3)43)18(4)56-24/h10,16,18,21-25,34-37,45-46,48-50H,11-14H2,1-9H3
InChI Key VVCYZYSLUSSELI-UHFFFAOYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52O20
Molecular Weight 876.80 g/mol
Exact Mass 876.30519404 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 20
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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Antibiotic DC 45A
DC-45-A
81552-36-5
6-((13a'-((5-acetyl-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2'-(dimethoxymethyl)-10',12'-dihydroxy-7'-methoxy-5'-methyl-11'-oxo-3a',8',9',10',11',13a'-hexahydro-2'H,4'H-spiro[oxirane-2,1'-[2,4]epoxyfuro[3,2-b]naphtho[2,3-h]chromen]-8'-yl)oxy)-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate
VVCYZYSLUSSELI-UHFFFAOYSA-N
[6-[17-(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate

2D Structure

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2D Structure of Antibiotic DC 45A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9179 91.79%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6960 69.60%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.8975 89.75%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9335 93.35%
P-glycoprotein inhibitior + 0.7621 76.21%
P-glycoprotein substrate + 0.8545 85.45%
CYP3A4 substrate + 0.7477 74.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.6734 67.34%
CYP2C9 inhibition - 0.8559 85.59%
CYP2C19 inhibition - 0.8541 85.41%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.7018 70.18%
CYP2C8 inhibition + 0.8003 80.03%
CYP inhibitory promiscuity - 0.9596 95.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.8004 80.04%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6555 65.55%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5420 54.20%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7094 70.94%
Acute Oral Toxicity (c) III 0.4292 42.92%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.7847 78.47%
Aromatase binding + 0.6975 69.75%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.6313 63.13%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9620 96.20%

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 99.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.43% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.30% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.85% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.20% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.72% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.58% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 92.73% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.49% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.07% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.35% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.90% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.02% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.59% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.36% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.18% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.00% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.91% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 84.58% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.22% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.20% 96.09%
CHEMBL2535 P11166 Glucose transporter 83.67% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.90% 92.94%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.66% 81.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.39% 89.50%
CHEMBL5028 O14672 ADAM10 80.34% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.20% 96.21%

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 3067465
LOTUS LTS0172017
wikiData Q105297597