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butyl (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

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 246868e0-8805-486c-9619-22cf3b6f851e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical) CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O
SMILES (Isomeric) CCCCOC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O
InChI InChI=1S/C34H52O7/c1-9-10-13-41-30(40)20(3)15-21(35)14-19(2)22-16-27(39)34(8)29-23(36)17-25-31(4,5)26(38)11-12-32(25,6)28(29)24(37)18-33(22,34)7/h19-20,22-23,25,27,36,39H,9-18H2,1-8H3/t19-,20-,22-,23+,25+,27+,32+,33-,34+/m1/s1
InChI Key WQMDPDQGTLRSTR-NSIFHFCWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H52O7
Molecular Weight 572.80 g/mol
Exact Mass 572.37130399 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of butyl (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.7402 74.02%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8757 87.57%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5635 56.35%
BSEP inhibitior + 0.8018 80.18%
P-glycoprotein inhibitior + 0.7002 70.02%
P-glycoprotein substrate + 0.5899 58.99%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7291 72.91%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.9468 94.68%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.9129 91.29%
CYP2C8 inhibition + 0.6267 62.67%
CYP inhibitory promiscuity - 0.7062 70.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6619 66.19%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9191 91.91%
Skin irritation + 0.7101 71.01%
Skin corrosion - 0.9646 96.46%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4194 41.94%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6709 67.09%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6721 67.21%
Acute Oral Toxicity (c) III 0.8113 81.13%
Estrogen receptor binding + 0.6731 67.31%
Androgen receptor binding + 0.7469 74.69%
Thyroid receptor binding + 0.5382 53.82%
Glucocorticoid receptor binding + 0.8037 80.37%
Aromatase binding + 0.7589 75.89%
PPAR gamma + 0.5366 53.66%
Honey bee toxicity - 0.7618 76.18%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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 98.42% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.39% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 96.16% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 95.80% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.69% 97.25%
CHEMBL240 Q12809 HERG 92.90% 89.76%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.68% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.76% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.84% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.72% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.76% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.52% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 86.20% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.67% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.51% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.88% 97.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.15% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.88% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.64% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 82.43% 87.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.71% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.32% 93.56%
CHEMBL202 P00374 Dihydrofolate reductase 81.13% 89.92%

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.
Warburgia ugandensis

Cross-Links

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PubChem 46184561
LOTUS LTS0260006
wikiData Q104960589