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(3R,3aR,5aS,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione

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 16089788-95d3-4b97-b1fc-ed678abe6bab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,3aR,5aS,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CC(=O)C4=C3C(=O)CC5C4(CCC(=O)C5(C)C)C)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC(=O)C4=C3C(=O)C[C@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C
InChI InChI=1S/C30H44O3/c1-17(2)18-9-10-21-27(18,5)13-14-29(7)25-19(31)15-22-26(3,4)23(33)11-12-28(22,6)24(25)20(32)16-30(21,29)8/h17-18,21-22H,9-16H2,1-8H3/t18-,21-,22-,27-,28+,29-,30+/m1/s1
InChI Key HAGQVUXLNARQFF-MEJFWWJHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O3
Molecular Weight 452.70 g/mol
Exact Mass 452.32904526 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.74
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,3aR,5aS,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione

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 + 0.5850 58.50%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7962 79.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8884 88.84%
OATP1B3 inhibitior + 0.9747 97.47%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.8786 87.86%
P-glycoprotein inhibitior + 0.6460 64.60%
P-glycoprotein substrate - 0.7244 72.44%
CYP3A4 substrate + 0.6434 64.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.8714 87.14%
CYP2C9 inhibition - 0.8285 82.85%
CYP2C19 inhibition - 0.7610 76.10%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9400 94.00%
CYP2C8 inhibition - 0.7221 72.21%
CYP inhibitory promiscuity - 0.8059 80.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4919 49.19%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8900 89.00%
Skin irritation + 0.5908 59.08%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7568 75.68%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5709 57.09%
skin sensitisation + 0.6691 66.91%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7082 70.82%
Acute Oral Toxicity (c) III 0.7098 70.98%
Estrogen receptor binding + 0.7756 77.56%
Androgen receptor binding + 0.6939 69.39%
Thyroid receptor binding + 0.7525 75.25%
Glucocorticoid receptor binding + 0.8557 85.57%
Aromatase binding + 0.7311 73.11%
PPAR gamma + 0.7024 70.24%
Honey bee toxicity - 0.6564 65.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9957 99.57%

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
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.49% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.44% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.04% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.37% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.55% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.29% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 85.07% 95.38%
CHEMBL2039 P27338 Monoamine oxidase B 84.79% 92.51%
CHEMBL1937 Q92769 Histone deacetylase 2 84.75% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.34% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.02% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.93% 93.04%
CHEMBL4072 P07858 Cathepsin B 83.36% 93.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.29% 92.88%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.11% 85.30%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.73% 80.96%
CHEMBL2996 Q05655 Protein kinase C delta 82.40% 97.79%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.11% 95.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.66% 96.09%
CHEMBL4444 P04070 Vitamin K-dependent protein C 81.33% 93.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%

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.
Euphorbia maculata

Cross-Links

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PubChem 162979160
LOTUS LTS0131023
wikiData Q105024872