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Acetyl ganohainanic acid 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 dc325b2b-7df0-42f2-bdbd-85beb8cc8ac9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,6R)-6-[(4R,5R,10S,13R,14R,15R,17R)-4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O9/c1-16(10-19(34)11-17(2)28(39)40)20-12-25(38)32(7)27-21(35)13-23-29(4,26(27)22(36)14-31(20,32)6)9-8-24(37)30(23,5)15-41-18(3)33/h16-17,20,23,25,38H,8-15H2,1-7H3,(H,39,40)/t16-,17+,20-,23-,25-,29+,30+,31-,32+/m1/s1
InChI Key FDBSAJLAFMYDGR-ZJNFVYQVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O9
Molecular Weight 572.70 g/mol
Exact Mass 572.29853298 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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(2S,6R)-6-[(4R,5R,10S,13R,14R,15R,17R)-4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
(2S,6R)-6-((2S,6R,7R,11R,12R,14R,15R)-6-((Acetyloxy)methyl)-12-hydroxy-2,6,11,15-tetramethyl-5,9,17-trioxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-4-oxoheptanoate
(2S,6R)-6-((4R,5R,10S,13R,14R,15R,17R)-4-(acetyloxymethyl)-15-hydroxy-4,10,13,14-tetramethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
(2S,6R)-6-[(2S,6R,7R,11R,12R,14R,15R)-6-[(Acetyloxy)methyl]-12-hydroxy-2,6,11,15-tetramethyl-5,9,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate
Acetyl ganohainanate a
RefChem:109057
CHEBI:206493

2D Structure

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2D Structure of Acetyl ganohainanic acid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 - 0.7739 77.39%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8908 89.08%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6329 63.29%
BSEP inhibitior + 0.7604 76.04%
P-glycoprotein inhibitior + 0.7137 71.37%
P-glycoprotein substrate + 0.5110 51.10%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate - 0.7859 78.59%
CYP2D6 substrate - 0.8983 89.83%
CYP3A4 inhibition - 0.8464 84.64%
CYP2C9 inhibition - 0.9099 90.99%
CYP2C19 inhibition - 0.9522 95.22%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.8730 87.30%
CYP2C8 inhibition + 0.5503 55.03%
CYP inhibitory promiscuity - 0.8946 89.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9223 92.23%
Skin irritation + 0.7087 70.87%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4858 48.58%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.9282 92.82%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7382 73.82%
Acute Oral Toxicity (c) III 0.4828 48.28%
Estrogen receptor binding + 0.6435 64.35%
Androgen receptor binding + 0.7107 71.07%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding + 0.7708 77.08%
Aromatase binding + 0.7557 75.57%
PPAR gamma + 0.6300 63.00%
Honey bee toxicity - 0.6873 68.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9964 99.64%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.93% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 96.15% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 96.11% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.37% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.43% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.11% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.05% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.82% 91.19%
CHEMBL5028 O14672 ADAM10 84.51% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.13% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.83% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.38% 82.69%

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 139586814
LOTUS LTS0199960
wikiData Q77515161