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[5,6,10-Trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate

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 1caaa1ce-1e30-480e-9f7d-f44f111678dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)O)CO)(C)C
SMILES (Isomeric) CCC(C)C(=O)OC1CC(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)O)CO)(C)C
InChI InChI=1S/C35H58O6/c1-10-20(2)29(40)41-26-18-30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)27(38)28(39)35(22,26)19-36/h11,20,22-28,36-39H,10,12-19H2,1-9H3
InChI Key FDHSDGVDEVPEGH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O6
Molecular Weight 574.80 g/mol
Exact Mass 574.42333957 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5,6,10-Trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 - 0.6767 67.67%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8541 85.41%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior - 0.4482 44.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7068 70.68%
BSEP inhibitior + 0.8579 85.79%
P-glycoprotein inhibitior + 0.6321 63.21%
P-glycoprotein substrate - 0.6648 66.48%
CYP3A4 substrate + 0.6800 68.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.7768 77.68%
CYP2C9 inhibition - 0.7264 72.64%
CYP2C19 inhibition - 0.8637 86.37%
CYP2D6 inhibition - 0.9173 91.73%
CYP1A2 inhibition - 0.8711 87.11%
CYP2C8 inhibition + 0.4838 48.38%
CYP inhibitory promiscuity - 0.8763 87.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7151 71.51%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9152 91.52%
Skin irritation - 0.5230 52.30%
Skin corrosion - 0.9575 95.75%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7027 70.27%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6908 69.08%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9169 91.69%
Acute Oral Toxicity (c) III 0.7384 73.84%
Estrogen receptor binding + 0.6467 64.67%
Androgen receptor binding + 0.7565 75.65%
Thyroid receptor binding + 0.5247 52.47%
Glucocorticoid receptor binding + 0.7369 73.69%
Aromatase binding + 0.7299 72.99%
PPAR gamma + 0.6079 60.79%
Honey bee toxicity - 0.8160 81.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9918 99.18%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.35% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.75% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.56% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.57% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.06% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.39% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.92% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.53% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.29% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.17% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.00% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.91% 97.29%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.72% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.63% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 93.56%

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.
Pittosporum undulatum

Cross-Links

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PubChem 162893761
LOTUS LTS0055544
wikiData Q104993597