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2-[6-(2,2-Dimethoxyethyl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-7-yl]-2-methylpropanoic 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 7a1284f0-c27f-467d-8aaa-a6984acef095
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[6-(2,2-dimethoxyethyl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
SMILES (Canonical) CC12CCC(C1CCC3C2(CCC(C3(C)CC(OC)OC)C(C)(C)C(=O)O)C)C4(CCC(O4)C(C)(C)O)C
SMILES (Isomeric) CC12CCC(C1CCC3C2(CCC(C3(C)CC(OC)OC)C(C)(C)C(=O)O)C)C4(CCC(O4)C(C)(C)O)C
InChI InChI=1S/C32H56O6/c1-27(2,26(33)34)22-14-17-31(7)23(29(22,5)19-25(36-9)37-10)12-11-20-21(13-16-30(20,31)6)32(8)18-15-24(38-32)28(3,4)35/h20-25,35H,11-19H2,1-10H3,(H,33,34)
InChI Key TYMOPGCFRVBLGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O6
Molecular Weight 536.80 g/mol
Exact Mass 536.40768950 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-(2,2-Dimethoxyethyl)-3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9736 97.36%
Caco-2 - 0.6972 69.72%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7463 74.63%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.8815 88.15%
OATP1B3 inhibitior + 0.8008 80.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.5824 58.24%
P-glycoprotein substrate - 0.6857 68.57%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.5811 58.11%
CYP2C19 inhibition - 0.7493 74.93%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.8150 81.50%
CYP2C8 inhibition + 0.4708 47.08%
CYP inhibitory promiscuity - 0.6689 66.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6635 66.35%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7340 73.40%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4816 48.16%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8316 83.16%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8094 80.94%
Acute Oral Toxicity (c) III 0.4533 45.33%
Estrogen receptor binding + 0.6405 64.05%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.6015 60.15%
Glucocorticoid receptor binding + 0.7205 72.05%
Aromatase binding + 0.7099 70.99%
PPAR gamma + 0.6236 62.36%
Honey bee toxicity - 0.6952 69.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6274 62.74%
Fish aquatic toxicity + 0.9803 98.03%

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 94.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.47% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.16% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.95% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.27% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.79% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.27% 86.33%
CHEMBL204 P00734 Thrombin 87.47% 96.01%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.17% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.92% 92.62%
CHEMBL2581 P07339 Cathepsin D 86.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.48% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.45% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.21% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.93% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.78% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.60% 89.05%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.45% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.18% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.17% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.89% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.88% 100.00%

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.
Aglaia silvestris
Salvia eriophora
Salvia prionitis

Cross-Links

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PubChem 163001858
LOTUS LTS0020455
wikiData Q105251489