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CID 16220095

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 8c9d3832-e4d2-4676-a0f6-b0fb4182b971
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name (10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
SMILES (Canonical) CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C
SMILES (Isomeric) C[C@@H]1/C=C\C(=O)NC/C=C\C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)\C
InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,26-/m1/s1
InChI Key DAIKHDNSXMZDCU-QHKJSJJMSA-N
Popularity 55 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35N3O7
Molecular Weight 525.60 g/mol
Exact Mass 525.24750046 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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21411-53-0
Pristinamycin IIA
(10R,11R,12E,17Z,19E,21S)-21-Hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
(10R,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
NSC87434
Virginiamycin M1, ~95%
SCHEMBL5033965
(10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

2D Structure

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2D Structure of CID 16220095

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7781 77.81%
Caco-2 - 0.8043 80.43%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6087 60.87%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8747 87.47%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9495 94.95%
P-glycoprotein inhibitior + 0.8606 86.06%
P-glycoprotein substrate + 0.7157 71.57%
CYP3A4 substrate + 0.6271 62.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8891 88.91%
CYP3A4 inhibition - 0.9423 94.23%
CYP2C9 inhibition - 0.8430 84.30%
CYP2C19 inhibition - 0.7838 78.38%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.7669 76.69%
CYP2C8 inhibition + 0.6102 61.02%
CYP inhibitory promiscuity - 0.9459 94.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4240 42.40%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9525 95.25%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3807 38.07%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5164 51.64%
skin sensitisation - 0.8559 85.59%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7678 76.78%
Acute Oral Toxicity (c) III 0.5863 58.63%
Estrogen receptor binding + 0.7027 70.27%
Androgen receptor binding + 0.5960 59.60%
Thyroid receptor binding + 0.6030 60.30%
Glucocorticoid receptor binding + 0.7955 79.55%
Aromatase binding + 0.5425 54.25%
PPAR gamma + 0.6586 65.86%
Honey bee toxicity - 0.7586 75.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity - 0.7181 71.81%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.22% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.06% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.23% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.75% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.61% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.51% 94.00%
CHEMBL4208 P20618 Proteasome component C5 88.28% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.25% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.41% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 84.52% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.51% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.96% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.97% 93.65%
CHEMBL3384 Q16512 Protein kinase N1 81.29% 80.71%

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 16220095
LOTUS LTS0200102
wikiData Q104973620