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Heterophyllin B

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 1da93ab8-a72e-4c07-9504-392ecefcbd32
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H58N8O8/c1-5-25(4)34-37(53)44-27(21-26-12-7-6-8-13-26)35(51)42-22-32(49)41-23-33(50)43-28(20-24(2)3)38(54)47-18-10-15-30(47)40(56)48-19-11-16-31(48)39(55)46-17-9-14-29(46)36(52)45-34/h6-8,12-13,24-25,27-31,34H,5,9-11,14-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,50)(H,44,53)(H,45,52)/t25-,27-,28-,29-,30-,31-,34-/m0/s1
InChI Key KYAVLJJQNUHRMR-PPLFBOPFSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58N8O8
Molecular Weight 778.90 g/mol
Exact Mass 778.43776084 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 2.30
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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(3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
(3S,9S,15S,24S,27S,30S)-24-benzyl-27-((2S)-butan-2-yl)-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo(28.3.0.03,7.09,13)tritriacontane-2,8,14,17,20,23,26,29-octone
RefChem:145873
145459-19-4
MFCD22125018
HeterophyllinB
(6S,15S,18S,20aS,25aS,30aS)-15-Benzyl-18-((S)-sec-butyl)-6-isobutylicosahydro-1H,25H-tripyrrolo[1,2-a:1',2'-d:1'',2''-g][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,14,17,20,25,30(30aH)-octaone
C40H58N8O8
orb1302304
SCHEMBL29779778
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Heterophyllin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9460 94.60%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5062 50.62%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.8793 87.93%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.7742 77.42%
P-glycoprotein substrate + 0.8555 85.55%
CYP3A4 substrate + 0.6387 63.87%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.9389 93.89%
CYP2C9 inhibition - 0.8489 84.89%
CYP2C19 inhibition - 0.7753 77.53%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.9401 94.01%
CYP2C8 inhibition + 0.4824 48.24%
CYP inhibitory promiscuity - 0.9664 96.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6757 67.57%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7912 79.12%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6421 64.21%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5730 57.30%
skin sensitisation - 0.9062 90.62%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5205 52.05%
Acute Oral Toxicity (c) III 0.6537 65.37%
Estrogen receptor binding + 0.8203 82.03%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding + 0.5171 51.71%
Glucocorticoid receptor binding + 0.5833 58.33%
Aromatase binding + 0.6123 61.23%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.8145 81.45%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7530 75.30%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 97.49% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.08% 97.64%
CHEMBL4071 P08311 Cathepsin G 94.51% 94.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.98% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.27% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.68% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.83% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.48% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 91.20% 95.93%
CHEMBL3202 P48147 Prolyl endopeptidase 90.88% 90.65%
CHEMBL221 P23219 Cyclooxygenase-1 90.87% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.47% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 89.90% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.31% 95.89%
CHEMBL228 P31645 Serotonin transporter 88.92% 95.51%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.13% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.34% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.66% 97.25%
CHEMBL4616 Q92847 Ghrelin receptor 86.36% 92.00%
CHEMBL2443 P49862 Kallikrein 7 86.16% 94.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.13% 99.18%
CHEMBL4447 Q9Y337 Kallikrein 5 85.71% 87.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.67% 92.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.06% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 80.80% 98.59%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.57% 90.93%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.30% 91.76%

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.
Pseudostellaria heterophylla

Cross-Links

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PubChem 102022989
NPASS NPC148655
LOTUS LTS0205547
wikiData Q105147621