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5-(diaminomethylideneamino)-2-[[5-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]amino]pentanoic 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 21a38424-1ed5-4e0e-9a94-190b732d459a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 5-(diaminomethylideneamino)-2-[[5-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]amino]pentanoic acid
SMILES (Canonical) CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCC(=O)NC(CCCN=C(N)N)C(=O)O
SMILES (Isomeric) CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCC(=O)NC(CCCN=C(N)N)C(=O)O
InChI InChI=1S/C35H52N4O9/c1-32-14-10-22(48-29(42)7-3-6-27(40)39-26(30(43)44)5-4-18-38-31(36)37)19-34(32,45)16-12-25-24(32)11-15-33(2)23(13-17-35(25,33)46)21-8-9-28(41)47-20-21/h8-9,20,22-26,45-46H,3-7,10-19H2,1-2H3,(H,39,40)(H,43,44)(H4,36,37,38)
InChI Key JHKOZBILGCDNIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52N4O9
Molecular Weight 672.80 g/mol
Exact Mass 672.37342925 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-(diaminomethylideneamino)-2-[[5-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoyl]amino]pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8741 87.41%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7123 71.23%
OATP2B1 inhibitior - 0.5635 56.35%
OATP1B1 inhibitior + 0.8387 83.87%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.7846 78.46%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8154 81.54%
P-glycoprotein inhibitior + 0.7351 73.51%
P-glycoprotein substrate + 0.6463 64.63%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8757 87.57%
CYP2C9 inhibition - 0.7887 78.87%
CYP2C19 inhibition - 0.7025 70.25%
CYP2D6 inhibition - 0.8541 85.41%
CYP1A2 inhibition - 0.7983 79.83%
CYP2C8 inhibition + 0.6655 66.55%
CYP inhibitory promiscuity - 0.9134 91.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6058 60.58%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7643 76.43%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6587 65.87%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6834 68.34%
skin sensitisation - 0.8402 84.02%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8177 81.77%
Acute Oral Toxicity (c) III 0.5468 54.68%
Estrogen receptor binding + 0.8264 82.64%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.6466 64.66%
Aromatase binding + 0.6786 67.86%
PPAR gamma + 0.6476 64.76%
Honey bee toxicity - 0.7905 79.05%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9485 94.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.11% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.08% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.82% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.56% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.12% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.68% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.18% 82.69%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.43% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.74% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.32% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.95% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.05% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 84.95% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.83% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.09% 96.47%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.22% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.07% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.00% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.76% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.31% 100.00%

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 13832025
LOTUS LTS0155585
wikiData Q105128036