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Acetic acid, 17-(1,5-dimethylhex-4-enyl)-4,4,8,10,14-pentamethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene

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 de6a52da-682b-44db-ac13-6f2e375cbe97
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [4,4,8,10,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(CCC=C(C)C)C1=C2CCC3C4(CCC(C(C4CCC3(C2(CC1)C)C)(C)C)OC(=O)C)C
SMILES (Isomeric) CC(CCC=C(C)C)C1=C2CCC3C4(CCC(C(C4CCC3(C2(CC1)C)C)(C)C)OC(=O)C)C
InChI InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25(24)13-14-27-30(7)18-17-28(34-23(4)33)29(5,6)26(30)16-20-32(27,31)9/h11,22,26-28H,10,12-20H2,1-9H3
InChI Key IDGBYRNAIIABKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.30
Atomic LogP (AlogP) 9.05
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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Dammara-13(17),24-dien-3-yl acetate #
Acetic acid, 17-(1,5-dimethylhex-4-enyl)-4,4,8,10,14-pentamethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene

2D Structure

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2D Structure of Acetic acid, 17-(1,5-dimethylhex-4-enyl)-4,4,8,10,14-pentamethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5338 53.38%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.7240 72.40%
OATP1B1 inhibitior - 0.3550 35.50%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9738 97.38%
P-glycoprotein inhibitior + 0.7547 75.47%
P-glycoprotein substrate - 0.7773 77.73%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8659 86.59%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition + 0.6666 66.66%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9277 92.77%
CYP2C8 inhibition - 0.6621 66.21%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4964 49.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9048 90.48%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8285 82.85%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5719 57.19%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.7092 70.92%
Thyroid receptor binding + 0.7013 70.13%
Glucocorticoid receptor binding + 0.8229 82.29%
Aromatase binding + 0.8094 80.94%
PPAR gamma + 0.7079 70.79%
Honey bee toxicity - 0.7302 73.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6355 63.55%
Fish aquatic toxicity + 0.9970 99.70%

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 96.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.64% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.21% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.08% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 90.71% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 89.17% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.65% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.16% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.76% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.75% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.65% 95.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.52% 92.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.34% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.86% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.66% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.62% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.53% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.36% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.65% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.26% 98.75%
CHEMBL5028 O14672 ADAM10 80.32% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.22% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.02% 82.50%

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.
Stevia salicifolia

Cross-Links

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PubChem 549832
LOTUS LTS0252434
wikiData Q105111326