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[(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3-acetyloxy-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate

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 48f259c8-0a94-484b-b3fa-9bceb3af5c19
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3-acetyloxy-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2(C3CCC4C5(CCC(C(C5CCC4(C3(CCC2C(C1OC(=O)C)(C)C)C)C)O)(C)C)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@]2([C@@H]3CC[C@H]4[C@@]5(CCC([C@@H]([C@H]5CC[C@@]4([C@]3(CC[C@H]2C([C@H]1OC(=O)C)(C)C)C)C)O)(C)C)C)C
InChI InChI=1S/C34H56O5/c1-20(35)38-23-19-32(8)24(30(5,6)28(23)39-21(2)36)14-16-34(10)26(32)12-11-25-31(7)18-17-29(3,4)27(37)22(31)13-15-33(25,34)9/h22-28,37H,11-19H2,1-10H3/t22-,23-,24+,25+,26+,27-,28+,31-,32+,33+,34+/m1/s1
InChI Key FYDTTZJJSDYSCC-LSBUSQGNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O5
Molecular Weight 544.80 g/mol
Exact Mass 544.41277488 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3-acetyloxy-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 - 0.7522 75.22%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.9034 90.34%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8775 87.75%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.7228 72.28%
P-glycoprotein inhibitior + 0.6689 66.89%
P-glycoprotein substrate - 0.8374 83.74%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.7539 75.39%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.9706 97.06%
CYP1A2 inhibition - 0.7370 73.70%
CYP2C8 inhibition - 0.6426 64.26%
CYP inhibitory promiscuity - 0.9825 98.25%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6853 68.53%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9081 90.81%
Skin irritation + 0.5129 51.29%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4809 48.09%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7444 74.44%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6406 64.06%
Acute Oral Toxicity (c) III 0.7151 71.51%
Estrogen receptor binding + 0.7020 70.20%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding + 0.5546 55.46%
Glucocorticoid receptor binding + 0.6826 68.26%
Aromatase binding + 0.7260 72.60%
PPAR gamma + 0.6789 67.89%
Honey bee toxicity - 0.6326 63.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5105 51.05%
Fish aquatic toxicity + 0.9926 99.26%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.75% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.93% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.31% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 89.67% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.98% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.59% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.23% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.77% 93.00%
CHEMBL2581 P07339 Cathepsin D 81.56% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.47% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.00% 95.56%
CHEMBL259 P32245 Melanocortin receptor 4 80.84% 95.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.65% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.06% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.05% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.00% 95.89%

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.
Akebia quinata
Daucus carota

Cross-Links

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PubChem 21574574
NPASS NPC170252