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6-(7-Hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohexanoic acid

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 230921dc-327b-4153-aba2-34fbbb644fae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids
IUPAC Name 6-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohexanoic acid
SMILES (Canonical) CC(CC(=O)CCC1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O
SMILES (Isomeric) CC(CC(=O)CCC1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(=O)O
InChI InChI=1S/C29H40O7/c1-15(25(35)36)11-17(30)8-7-16-12-22(34)29(6)24-18(31)13-20-26(2,3)21(33)9-10-27(20,4)23(24)19(32)14-28(16,29)5/h15-16,18,20,31H,7-14H2,1-6H3,(H,35,36)
InChI Key IEDDICKFTXIWIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O7
Molecular Weight 500.60 g/mol
Exact Mass 500.27740361 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 4.09
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(7-Hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohexanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 - 0.6402 64.02%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8682 86.82%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior - 0.2738 27.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.6908 69.08%
P-glycoprotein inhibitior + 0.6007 60.07%
P-glycoprotein substrate - 0.5495 54.95%
CYP3A4 substrate + 0.6468 64.68%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8399 83.99%
CYP2C9 inhibition - 0.9390 93.90%
CYP2C19 inhibition - 0.9786 97.86%
CYP2D6 inhibition - 0.9661 96.61%
CYP1A2 inhibition - 0.9735 97.35%
CYP2C8 inhibition + 0.4745 47.45%
CYP inhibitory promiscuity - 0.9231 92.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6951 69.51%
Eye corrosion - 0.9955 99.55%
Eye irritation - 0.9199 91.99%
Skin irritation + 0.6542 65.42%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4706 47.06%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6382 63.82%
skin sensitisation - 0.6190 61.90%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8535 85.35%
Acute Oral Toxicity (c) III 0.4449 44.49%
Estrogen receptor binding + 0.6305 63.05%
Androgen receptor binding + 0.6567 65.67%
Thyroid receptor binding + 0.6305 63.05%
Glucocorticoid receptor binding + 0.8203 82.03%
Aromatase binding + 0.7489 74.89%
PPAR gamma + 0.5971 59.71%
Honey bee toxicity - 0.7094 70.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
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
CHEMBL221 P23219 Cyclooxygenase-1 97.88% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.91% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.96% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.72% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 89.61% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 87.29% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.18% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.74% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.51% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.87% 90.71%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.20% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.67% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.38% 97.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.95% 95.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 81.93% 88.84%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.60% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 80.00% 94.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162884980
LOTUS LTS0194132
wikiData Q105111711