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2-[[1-hydroxy-2-[[hydroxy-[2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-35-[(2S)-4-hydroxybutan-2-yl]-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]methylidene]amino]prop-2-enylidene]amino]prop-2-enoic acid

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 bb52dd04-c9b7-47ef-a9bb-b099ce699d55
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[[1-hydroxy-2-[[hydroxy-[2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-35-[(2S)-4-hydroxybutan-2-yl]-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]methylidene]amino]prop-2-enylidene]amino]prop-2-enoic acid
SMILES (Canonical) CC1=C2C(=NC(C3=NC(=CS3)C(=NC(C(=NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=NC(=C)C(=NC(=C)C(=O)O)O)O)C8=NC(=CS8)C(=NC(C(=N2)S1)CC(=N)O)O)C(C)CCO)O)CC9=CC=C(C=C9)O)O)C(C1=CC=CC=C1)O)O
SMILES (Isomeric) CC1=C2C(=N[C@H](C3=NC(=CS3)C(=N[C@H](C(=N[C@H](C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=NC(=C)C(=NC(=C)C(=O)O)O)O)C8=NC(=CS8)C(=N[C@H](C(=N2)S1)CC(=N)O)O)[C@@H](C)CCO)O)CC9=CC=C(C=C9)O)O)[C@@H](C1=CC=CC=C1)O)O
InChI InChI=1S/C59H52N14O12S6/c1-25(16-17-74)42-57-70-40(24-90-57)55-66-36(20-87-55)44-32(14-15-33(63-44)54-68-37(22-88-54)49(80)61-26(2)47(78)62-27(3)59(84)85)53-67-38(21-86-53)51(82)65-35(19-41(60)76)56-73-43(28(4)91-56)52(83)72-45(46(77)30-8-6-5-7-9-30)58-69-39(23-89-58)50(81)64-34(48(79)71-42)18-29-10-12-31(75)13-11-29/h5-15,20-25,34-35,42,45-46,74-75,77H,2-3,16-19H2,1,4H3,(H2,60,76)(H,61,80)(H,62,78)(H,64,81)(H,65,82)(H,71,79)(H,72,83)(H,84,85)/t25-,34-,35-,42-,45-,46+/m0/s1
InChI Key BNWYYKGGXLPMSW-BKLBWZGISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C59H52N14O12S6
Molecular Weight 1341.50 g/mol
Exact Mass 1340.22134019 g/mol
Topological Polar Surface Area (TPSA) 597.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 11.57
H-Bond Acceptor 24
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-hydroxy-2-[[hydroxy-[2-[(18S,25S,32S,35S)-16,23,30,33-tetrahydroxy-35-[(2S)-4-hydroxybutan-2-yl]-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]methylidene]amino]prop-2-enylidene]amino]prop-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9328 93.28%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7326 73.26%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7923 79.23%
BSEP inhibitior + 0.9139 91.39%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.8095 80.95%
CYP3A4 substrate + 0.7412 74.12%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.5526 55.26%
CYP2C9 inhibition - 0.5457 54.57%
CYP2C19 inhibition - 0.5299 52.99%
CYP2D6 inhibition - 0.8683 86.83%
CYP1A2 inhibition - 0.6153 61.53%
CYP2C8 inhibition + 0.8663 86.63%
CYP inhibitory promiscuity + 0.5374 53.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7542 75.42%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8186 81.86%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6868 68.68%
Acute Oral Toxicity (c) III 0.6069 60.69%
Estrogen receptor binding + 0.6379 63.79%
Androgen receptor binding + 0.7803 78.03%
Thyroid receptor binding + 0.7399 73.99%
Glucocorticoid receptor binding + 0.7798 77.98%
Aromatase binding + 0.7350 73.50%
PPAR gamma + 0.8003 80.03%
Honey bee toxicity - 0.6352 63.52%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9610 96.10%

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 99.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.87% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.69% 95.50%
CHEMBL3524 P56524 Histone deacetylase 4 94.91% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.84% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.17% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.10% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.37% 94.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.14% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.09% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.03% 94.73%
CHEMBL4447 Q9Y337 Kallikrein 5 90.57% 87.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.39% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.73% 93.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.08% 89.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.87% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.07% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.52% 93.10%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.46% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.39% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.99% 90.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.62% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.54% 96.90%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.26% 96.67%
CHEMBL1811 P34995 Prostanoid EP1 receptor 82.24% 95.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.82% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 81.41% 90.17%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 81.33% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.21% 98.75%
CHEMBL268 P43235 Cathepsin K 81.20% 96.85%
CHEMBL3891 P07384 Calpain 1 81.02% 93.04%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101463544
LOTUS LTS0142978
wikiData Q104939075