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Actinioerythrol

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 ce951de8-6d2c-4ba2-9598-18e2700ec2d7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5S)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclopent-2-en-1-one
SMILES (Canonical) CC1=C(C(C(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(C2(C)C)O)C)C)C
SMILES (Isomeric) CC1=C(C([C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](C2(C)C)O)C)\C)\C)/C)/C
InChI InChI=1S/C38H48O4/c1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-24,35-36,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-/m1/s1
InChI Key MKGRMAIAGDEUTL-HCRLDIIISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O4
Molecular Weight 568.80 g/mol
Exact Mass 568.35526001 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 9.60
Atomic LogP (AlogP) 8.13
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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SCHEMBL14462101
MKGRMAIAGDEUTL-HCRLDIIISA-N

2D Structure

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2D Structure of Actinioerythrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9735 97.35%
Caco-2 - 0.7890 78.90%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8120 81.20%
OATP2B1 inhibitior + 0.5673 56.73%
OATP1B1 inhibitior + 0.7774 77.74%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.7722 77.22%
P-glycoprotein substrate - 0.8951 89.51%
CYP3A4 substrate + 0.5809 58.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.9176 91.76%
CYP2C9 inhibition - 0.8222 82.22%
CYP2C19 inhibition - 0.8644 86.44%
CYP2D6 inhibition - 0.8944 89.44%
CYP1A2 inhibition - 0.8756 87.56%
CYP2C8 inhibition - 0.9187 91.87%
CYP inhibitory promiscuity - 0.8560 85.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8121 81.21%
Carcinogenicity (trinary) Non-required 0.5656 56.56%
Eye corrosion - 0.8980 89.80%
Eye irritation - 0.8814 88.14%
Skin irritation - 0.5314 53.14%
Skin corrosion - 0.8170 81.70%
Ames mutagenesis - 0.7245 72.45%
Human Ether-a-go-go-Related Gene inhibition + 0.7261 72.61%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation + 0.6608 66.08%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.8680 86.80%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.8309 83.09%
Androgen receptor binding + 0.6941 69.41%
Thyroid receptor binding + 0.7472 74.72%
Glucocorticoid receptor binding + 0.7819 78.19%
Aromatase binding - 0.4943 49.43%
PPAR gamma + 0.7688 76.88%
Honey bee toxicity - 0.8566 85.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8988 89.88%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.29% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 91.60% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.38% 95.50%
CHEMBL1870 P28702 Retinoid X receptor beta 83.70% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.82% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 81.19% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.50% 96.09%

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 12115568
LOTUS LTS0034696
wikiData Q105165972