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[17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

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 34b88791-5e3b-478a-a1ab-8806fbd1d5fa
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate
SMILES (Canonical) CC(=C(C)CC(=O)OC1C2C(CC(C3C2(CCC(C3)N(C)C)C)OC(=O)C)C4CCC(C4(C1OC(=O)C)C)C(=O)C)C
SMILES (Isomeric) CC(=C(C)CC(=O)OC1C2C(CC(C3C2(CCC(C3)N(C)C)C)OC(=O)C)C4CCC(C4(C1OC(=O)C)C)C(=O)C)C
InChI InChI=1S/C34H53NO7/c1-18(2)19(3)15-29(39)42-31-30-24(26-12-11-25(20(4)36)34(26,8)32(31)41-22(6)38)17-28(40-21(5)37)27-16-23(35(9)10)13-14-33(27,30)7/h23-28,30-32H,11-17H2,1-10H3
InChI Key STJUZAYVLDHPNV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H53NO7
Molecular Weight 587.80 g/mol
Exact Mass 587.38220303 g/mol
Topological Polar Surface Area (TPSA) 99.20 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 8
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 [17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 - 0.7243 72.43%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5914 59.14%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.8922 89.22%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9683 96.83%
P-glycoprotein inhibitior + 0.8132 81.32%
P-glycoprotein substrate + 0.5320 53.20%
CYP3A4 substrate + 0.7542 75.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7167 71.67%
CYP3A4 inhibition + 0.5420 54.20%
CYP2C9 inhibition - 0.8102 81.02%
CYP2C19 inhibition - 0.8500 85.00%
CYP2D6 inhibition - 0.8593 85.93%
CYP1A2 inhibition - 0.8294 82.94%
CYP2C8 inhibition + 0.5590 55.90%
CYP inhibitory promiscuity - 0.7515 75.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5617 56.17%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.6869 68.69%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.6861 68.61%
Human Ether-a-go-go-Related Gene inhibition - 0.4484 44.84%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5080 50.80%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6199 61.99%
Acute Oral Toxicity (c) III 0.6599 65.99%
Estrogen receptor binding + 0.8269 82.69%
Androgen receptor binding + 0.6596 65.96%
Thyroid receptor binding - 0.5117 51.17%
Glucocorticoid receptor binding + 0.7503 75.03%
Aromatase binding + 0.6998 69.98%
PPAR gamma + 0.6970 69.70%
Honey bee toxicity - 0.6434 64.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9889 98.89%

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 98.76% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.09% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.92% 96.38%
CHEMBL204 P00734 Thrombin 96.68% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.64% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 92.19% 91.19%
CHEMBL2581 P07339 Cathepsin D 91.08% 98.95%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 89.95% 98.99%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.62% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 89.27% 97.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.79% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 86.71% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.63% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 86.12% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.06% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.99% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.98% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.97% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.48% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.87% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.04% 92.50%
CHEMBL228 P31645 Serotonin transporter 82.74% 95.51%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.42% 96.77%
CHEMBL5028 O14672 ADAM10 82.17% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.13% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.06% 93.04%
CHEMBL233 P35372 Mu opioid receptor 81.04% 97.93%

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.
Pachysandra axillaris

Cross-Links

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PubChem 75244683
LOTUS LTS0175938
wikiData Q105260299