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Streptocidin C

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 395a4980-197b-48cd-a1d4-637654679f8e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[(3R,6S,9S,12S,15R,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15,24-bis(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H91N15O12/c1-36(2)28-48-61(88)80-53(30-39-16-8-7-9-17-39)67(94)82-27-15-23-54(82)65(92)79-49(29-37(3)4)60(87)77-50(31-40-34-71-44-20-12-10-18-42(40)44)62(89)78-52(33-56(70)84)63(90)73-47(24-25-55(69)83)59(86)76-51(32-41-35-72-45-21-13-11-19-43(41)45)64(91)81-57(38(5)6)66(93)74-46(22-14-26-68)58(85)75-48/h7-13,16-21,34-38,46-54,57,71-72H,14-15,22-33,68H2,1-6H3,(H2,69,83)(H2,70,84)(H,73,90)(H,74,93)(H,75,85)(H,76,86)(H,77,87)(H,78,89)(H,79,92)(H,80,88)(H,81,91)/t46-,47-,48-,49-,50+,51+,52-,53+,54-,57-/m0/s1
InChI Key AQJHOZTVIQPXMD-KVVIQLMUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C67H91N15O12
Molecular Weight 1298.50 g/mol
Exact Mass 1297.69716340 g/mol
Topological Polar Surface Area (TPSA) 426.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.67
H-Bond Acceptor 13
H-Bond Donor 14
Rotatable Bonds 19

Synonyms

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3-((3R,6S,9S,12S,15R,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15,24-bis(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo(28.3.0)tritriacontan-18-yl)propanamide
3-[(3R,6S,9S,12S,15R,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15,24-bis(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
RefChem:185909
352685-48-4
CHEBI:203621

2D Structure

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2D Structure of Streptocidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9207 92.07%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.3982 39.82%
OATP2B1 inhibitior - 0.8540 85.40%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.7858 78.58%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8671 86.71%
CYP3A4 substrate + 0.7147 71.47%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.7560 75.60%
CYP3A4 inhibition - 0.7964 79.64%
CYP2C9 inhibition - 0.6350 63.50%
CYP2C19 inhibition - 0.7341 73.41%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.8890 88.90%
CYP2C8 inhibition + 0.5831 58.31%
CYP inhibitory promiscuity - 0.6676 66.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6436 64.36%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6967 69.67%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8091 80.91%
Acute Oral Toxicity (c) III 0.6113 61.13%
Estrogen receptor binding + 0.7334 73.34%
Androgen receptor binding + 0.5886 58.86%
Thyroid receptor binding + 0.6403 64.03%
Glucocorticoid receptor binding + 0.6784 67.84%
Aromatase binding + 0.7065 70.65%
PPAR gamma + 0.7807 78.07%
Honey bee toxicity - 0.7889 78.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7718 77.18%

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 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.35% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.13% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 97.85% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.94% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.00% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.17% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 93.95% 96.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.52% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.43% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.37% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.99% 90.08%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 90.46% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.80% 88.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.75% 96.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.60% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.35% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 87.44% 90.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.78% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 85.93% 92.97%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.37% 93.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.19% 98.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.65% 92.32%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.29% 99.18%
CHEMBL4071 P08311 Cathepsin G 81.89% 94.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.37% 86.33%
CHEMBL1293287 P14735 Insulin-degrading enzyme 81.02% 88.10%
CHEMBL1902 P62942 FK506-binding protein 1A 80.92% 97.05%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.88% 88.42%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.59% 89.62%

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 10534467
LOTUS LTS0073603
wikiData Q77379376