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CID 146684715

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 6cdbdb41-7588-456d-86fe-b8b13745517a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)C(C)C)C(=O)O)C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C45H65N7O12/c1-23(2)36-43(59)51-37(45(62)63)27(6)39(55)46-28(7)40(56)48-32(18-17-24(3)21-25(4)34(64-11)22-31-15-13-12-14-16-31)26(5)38(54)49-33(44(60)61)19-20-35(53)52(10)30(9)42(58)47-29(8)41(57)50-36/h12-18,21,23,25-29,32-34,36-37H,9,19-20,22H2,1-8,10-11H3,(H,46,55)(H,47,58)(H,48,56)(H,49,54)(H,50,57)(H,51,59)(H,60,61)(H,62,63)/b18-17+,24-21+/t25-,26-,27-,28-,29+,32-,33+,34-,36-,37+/m0/s1
InChI Key IFVHFRYOHFIXJA-JDFQIOQSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H65N7O12
Molecular Weight 896.00 g/mol
Exact Mass 895.46912053 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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DTXSID401335428

2D Structure

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2D Structure of CID 146684715

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6065 60.65%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7483 74.83%
OATP2B1 inhibitior + 0.5653 56.53%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.9023 90.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8831 88.31%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8030 80.30%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate + 0.5710 57.10%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.5278 52.78%
CYP2C9 inhibition - 0.7521 75.21%
CYP2C19 inhibition - 0.7510 75.10%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition - 0.8104 81.04%
CYP2C8 inhibition + 0.6862 68.62%
CYP inhibitory promiscuity - 0.7892 78.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6964 69.64%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5941 59.41%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8801 88.01%
Acute Oral Toxicity (c) III 0.5194 51.94%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.7255 72.55%
Thyroid receptor binding + 0.5989 59.89%
Glucocorticoid receptor binding + 0.6673 66.73%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.7662 76.62%
Honey bee toxicity - 0.7054 70.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8250 82.50%

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 99.77% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.24% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.68% 93.67%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.15% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.91% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.76% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.57% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.52% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.45% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.06% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.65% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 81.87% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.52% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.62% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.46% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.43% 90.71%
CHEMBL3837 P07711 Cathepsin L 80.21% 96.61%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.13% 92.67%

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 146684715
LOTUS LTS0252141
wikiData Q104246552