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10-[3-[4-[4-Acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 c1243dd5-635f-424c-8f93-0cc708d1919c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[4-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(O8)COC(=O)C)OC(=O)C)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(O8)COC(=O)C)OC(=O)C)O)O
InChI InChI=1S/C50H78O18/c1-24-34(55)39(67-42-36(57)38(64-26(3)53)30(65-42)22-61-25(2)52)37(58)41(63-24)68-40-35(56)29(54)21-62-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)
InChI Key HBQZUMKEJXJPDB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H78O18
Molecular Weight 967.10 g/mol
Exact Mass 966.51881563 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4-[4-Acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8427 84.27%
Caco-2 - 0.8748 87.48%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8733 87.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7813 78.13%
OATP1B3 inhibitior + 0.8381 83.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9401 94.01%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.5410 54.10%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.8187 81.87%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9259 92.59%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition + 0.7390 73.90%
CYP inhibitory promiscuity - 0.9476 94.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4689 46.89%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9036 90.36%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6744 67.44%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7593 75.93%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7354 73.54%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7238 72.38%
Aromatase binding + 0.6568 65.68%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.6993 69.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.9692 96.92%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.32% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.21% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.94% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.93% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.93% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.90% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.48% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 86.47% 95.93%
CHEMBL5028 O14672 ADAM10 86.36% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.24% 95.56%
CHEMBL2581 P07339 Cathepsin D 83.48% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.61% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.60% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.23% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.10% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.93% 86.92%
CHEMBL5255 O00206 Toll-like receptor 4 81.83% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.91% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.42% 94.33%

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.
Sapindus delavayi

Cross-Links

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PubChem 73818287
LOTUS LTS0222037
wikiData Q105025448