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(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-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]-8-oxooctanoyl]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 b7997ea9-8c02-4e1a-bea1-ca4cc0c42a4b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-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]-8-oxooctanoyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56N4O10/c1-35-16-13-27-28(38(35,50)19-15-26(35)24-10-11-31(45)51-22-24)14-18-37(49)21-25(12-17-36(27,37)23-43)52-32(46)9-5-3-2-4-8-30(44)42-29(33(47)48)7-6-20-41-34(39)40/h10-11,22-23,25-29,49-50H,2-9,12-21H2,1H3,(H,42,44)(H,47,48)(H4,39,40,41)/t25-,26+,27-,28+,29-,35+,36-,37-,38-/m0/s1
InChI Key AXMBOTQJXJGDRS-QGBSCAKCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56N4O10
Molecular Weight 728.90 g/mol
Exact Mass 728.39964400 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-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]-8-oxooctanoyl]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 + 0.8771 87.71%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7071 70.71%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7846 78.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6915 69.15%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.6826 68.26%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.8897 88.97%
CYP2C9 inhibition - 0.7966 79.66%
CYP2C19 inhibition - 0.7022 70.22%
CYP2D6 inhibition - 0.8434 84.34%
CYP1A2 inhibition - 0.7916 79.16%
CYP2C8 inhibition + 0.7066 70.66%
CYP inhibitory promiscuity - 0.9207 92.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5889 58.89%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5094 50.94%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7518 75.18%
Acute Oral Toxicity (c) III 0.5597 55.97%
Estrogen receptor binding + 0.8104 81.04%
Androgen receptor binding + 0.7573 75.73%
Thyroid receptor binding + 0.5153 51.53%
Glucocorticoid receptor binding + 0.6084 60.84%
Aromatase binding + 0.6338 63.38%
PPAR gamma + 0.6608 66.08%
Honey bee toxicity - 0.7693 76.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9365 93.65%

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 99.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.18% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.42% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.29% 99.17%
CHEMBL2581 P07339 Cathepsin D 95.87% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.24% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.22% 86.33%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.36% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.22% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.40% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.58% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.63% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.46% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.96% 95.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.22% 92.88%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.38% 93.00%
CHEMBL5028 O14672 ADAM10 85.30% 97.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.28% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 84.13% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.84% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.50% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.18% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.81% 100.00%
CHEMBL204 P00734 Thrombin 81.53% 96.01%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.46% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 80.28% 92.50%

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 163070148
LOTUS LTS0148361
wikiData Q104920639