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[(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-acetyloxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-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 6a773609-ed50-4731-a8c8-467b2cb7b0d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-acetyloxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O4/c1-21(2)22(3)20-29(38-24(5)36)23(4)26-14-18-35(11)28-12-13-30-32(7,8)31(39-25(6)37)16-17-33(30,9)27(28)15-19-34(26,35)10/h21,23,26,29-31H,3,12-20H2,1-2,4-11H3/t23-,26+,29-,30-,31-,33+,34+,35-/m0/s1
InChI Key MUBMXDWHZHJXAI-KQIUQGCDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O4
Molecular Weight 540.80 g/mol
Exact Mass 540.41786026 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 9.40
Atomic LogP (AlogP) 8.84
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-acetyloxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-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 + 0.9950 99.50%
Caco-2 - 0.7251 72.51%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8038 80.38%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior - 0.3475 34.75%
OATP1B3 inhibitior - 0.6492 64.92%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8311 83.11%
P-glycoprotein inhibitior + 0.7641 76.41%
P-glycoprotein substrate - 0.6518 65.18%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.6785 67.85%
CYP2C9 inhibition - 0.8106 81.06%
CYP2C19 inhibition - 0.7942 79.42%
CYP2D6 inhibition - 0.9551 95.51%
CYP1A2 inhibition - 0.9154 91.54%
CYP2C8 inhibition + 0.6282 62.82%
CYP inhibitory promiscuity - 0.7800 78.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6431 64.31%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8812 88.12%
Skin irritation + 0.5526 55.26%
Skin corrosion - 0.9667 96.67%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4757 47.57%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.6408 64.08%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.6907 69.07%
Acute Oral Toxicity (c) III 0.8543 85.43%
Estrogen receptor binding + 0.7374 73.74%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding + 0.5899 58.99%
Glucocorticoid receptor binding + 0.8129 81.29%
Aromatase binding + 0.7680 76.80%
PPAR gamma + 0.7022 70.22%
Honey bee toxicity - 0.6825 68.25%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5855 58.55%
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 98.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.19% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.23% 97.25%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 88.65% 92.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.52% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.47% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.11% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.31% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.29% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.27% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 83.68% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.22% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.35% 90.17%
CHEMBL5028 O14672 ADAM10 81.85% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.27% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.79% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.58% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.34% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.05% 93.03%

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.
There are no matching plants.

Cross-Links

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PubChem 14167281
LOTUS LTS0081232
wikiData Q105172042