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132-hydroxy-(132-S)-phaeophytin A

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 185ac4e6-f2d6-4b60-b399-b11636fa5056
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives
IUPAC Name methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58,61,63H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,51-50?/t32-,33-,37+,41+,55+/m1/s1
InChI Key ANULOQJFHWWWDL-CHTHIODSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H74N4O6
Molecular Weight 887.20 g/mol
Exact Mass 886.56083609 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 11.00
Atomic LogP (AlogP) 12.07
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 132-hydroxy-(132-S)-phaeophytin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8533 85.33%
Caco-2 - 0.8494 84.94%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7614 76.14%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9931 99.31%
P-glycoprotein inhibitior + 0.7597 75.97%
P-glycoprotein substrate + 0.8200 82.00%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8580 85.80%
CYP3A4 inhibition - 0.8758 87.58%
CYP2C9 inhibition - 0.6754 67.54%
CYP2C19 inhibition - 0.7377 73.77%
CYP2D6 inhibition - 0.8923 89.23%
CYP1A2 inhibition - 0.6474 64.74%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.7653 76.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4764 47.64%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7099 70.99%
Skin corrosion - 0.9154 91.54%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6563 65.63%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5949 59.49%
skin sensitisation - 0.8188 81.88%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9533 95.33%
Acute Oral Toxicity (c) III 0.5438 54.38%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding + 0.6432 64.32%
Glucocorticoid receptor binding + 0.7877 78.77%
Aromatase binding + 0.6492 64.92%
PPAR gamma + 0.7811 78.11%
Honey bee toxicity - 0.6895 68.95%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9807 98.07%

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 99.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.95% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.89% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.79% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.55% 92.88%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.02% 85.30%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.95% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.89% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.73% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.83% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 88.33% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.80% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 86.19% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 85.18% 98.59%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.38% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.13% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.59% 89.67%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 83.37% 85.40%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.22% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.38% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.18% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.16% 92.29%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.16% 89.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.21% 90.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.13% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 81.11% 89.63%

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 136773069
LOTUS LTS0231007
wikiData Q104915421