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[(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 4b13f8af-9636-4190-922e-326c437d40a3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
SMILES (Isomeric) C[C@H](CCC(C)(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
InChI InChI=1S/C34H56O2/c1-22(2)30(5,6)18-14-23(3)25-15-20-34(11)27-12-13-28-31(7,8)29(36-24(4)35)17-19-32(28,9)26(27)16-21-33(25,34)10/h16,23,25,27-29H,1,12-15,17-21H2,2-11H3/t23-,25-,27-,28+,29+,32-,33-,34+/m1/s1
InChI Key APUZHXXQFIUZAJ-WTUJDCJSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O2
Molecular Weight 496.80 g/mol
Exact Mass 496.42803102 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.00
Atomic LogP (AlogP) 9.54
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 + 1.0000 100.00%
Caco-2 - 0.5931 59.31%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6317 63.17%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.7827 78.27%
OATP1B3 inhibitior - 0.7402 74.02%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8689 86.89%
P-glycoprotein inhibitior + 0.6892 68.92%
P-glycoprotein substrate - 0.5668 56.68%
CYP3A4 substrate + 0.6768 67.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7990 79.90%
CYP2C9 inhibition - 0.8694 86.94%
CYP2C19 inhibition + 0.6893 68.93%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.8837 88.37%
CYP2C8 inhibition + 0.5351 53.51%
CYP inhibitory promiscuity - 0.6850 68.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5137 51.37%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9161 91.61%
Skin irritation + 0.5123 51.23%
Skin corrosion - 0.9792 97.92%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4166 41.66%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6800 68.00%
skin sensitisation + 0.5714 57.14%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6939 69.39%
Acute Oral Toxicity (c) III 0.8493 84.93%
Estrogen receptor binding + 0.7338 73.38%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding + 0.6577 65.77%
Glucocorticoid receptor binding + 0.8161 81.61%
Aromatase binding + 0.7181 71.81%
PPAR gamma + 0.6116 61.16%
Honey bee toxicity - 0.6942 69.42%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.98% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.17% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.02% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.43% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.29% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.00% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.25% 85.31%
CHEMBL5028 O14672 ADAM10 83.09% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.39% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.34% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.90% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.93% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.37% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.35% 93.04%

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.
Quercus gilva

Cross-Links

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PubChem 163008120
LOTUS LTS0023883
wikiData Q104916562