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6-OH-scytophycin D/E

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 69e36e0d-699b-4748-a583-9e56b608afda
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide;N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxo-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-4,16,17-trihydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]dodec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/2C45H75NO13/c1-27-16-19-41(51)59-44(32(6)42(52)28(2)17-18-35(48)30(4)43(57-12)29(3)20-21-46(8)26-47)31(5)38(54-9)25-40(56-11)45(7,53)39(55-10)24-34-15-13-14-33(58-34)23-37(50)36(49)22-27;1-27-15-18-42(52)59-45(32(6)43(53)28(2)16-17-36(49)30(4)44(57-11)29(3)19-20-46(7)26-48)31(5)39(54-8)24-41(56-10)35(25-47)40(55-9)23-34-14-12-13-33(58-34)22-38(51)37(50)21-27/h13-14,16,19-22,26,28-34,36-40,42-44,49-50,52-53H,15,17-18,23-25H2,1-12H3;12-13,15,18-21,26,28-35,37-41,43-45,47,50-51,53H,14,16-17,22-25H2,1-11H3/b19-16+,21-20+,27-22+;18-15+,20-19+,27-21+/t28-,29+,30-,31-,32-,33-,34-,36-,37+,38+,39-,40-,42-,43+,44-,45-;28-,29+,30-,31-,32-,33-,34-,35+,37-,38+,39+,40-,41-,43-,44+,45-/m00/s1
InChI Key IZFWMVSTQLYDFQ-FZGPPDHXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C90H150N2O26
Molecular Weight 1676.10 g/mol
Exact Mass 1675.04768289 g/mol
Topological Polar Surface Area (TPSA) 382.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 8.50
H-Bond Acceptor 26
H-Bond Donor 8
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-OH-scytophycin D/E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5181 51.81%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7814 78.14%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior + 0.7939 79.39%
OATP1B3 inhibitior + 0.9193 91.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.7507 75.07%
P-glycoprotein substrate + 0.8127 81.27%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.6146 61.46%
CYP2C9 inhibition - 0.8146 81.46%
CYP2C19 inhibition - 0.8645 86.45%
CYP2D6 inhibition - 0.9245 92.45%
CYP1A2 inhibition - 0.8346 83.46%
CYP2C8 inhibition + 0.7219 72.19%
CYP inhibitory promiscuity - 0.9689 96.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5487 54.87%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7141 71.41%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8186 81.86%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5428 54.28%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6916 69.16%
Acute Oral Toxicity (c) III 0.6046 60.46%
Estrogen receptor binding + 0.7841 78.41%
Androgen receptor binding + 0.7643 76.43%
Thyroid receptor binding + 0.6705 67.05%
Glucocorticoid receptor binding + 0.7850 78.50%
Aromatase binding - 0.5227 52.27%
PPAR gamma + 0.8167 81.67%
Honey bee toxicity - 0.6384 63.84%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8801 88.01%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.95% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 95.10% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.81% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.80% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.84% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.59% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.10% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.40% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.24% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.23% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.11% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.05% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.78% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.18% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.01% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.95% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.74% 95.50%

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 155802122
LOTUS LTS0019896
wikiData Q105123179