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5-(Diaminomethylideneamino)-2-[[4-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]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 e77573b2-c265-4f88-90c9-e04406d91f34
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 5-(diaminomethylideneamino)-2-[[4-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
SMILES (Canonical) CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O
SMILES (Isomeric) CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O
InChI InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)
InChI Key VSYAVGJIENUTGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N4O8
Molecular Weight 642.80 g/mol
Exact Mass 642.36286457 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-(Diaminomethylideneamino)-2-[[4-[[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]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 + 0.8655 86.55%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7437 74.37%
OATP2B1 inhibitior - 0.5602 56.02%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.7846 78.46%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8445 84.45%
P-glycoprotein inhibitior + 0.7317 73.17%
P-glycoprotein substrate + 0.6049 60.49%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8340 83.40%
CYP2C9 inhibition - 0.7676 76.76%
CYP2C19 inhibition - 0.6701 67.01%
CYP2D6 inhibition - 0.8599 85.99%
CYP1A2 inhibition - 0.8057 80.57%
CYP2C8 inhibition + 0.6115 61.15%
CYP inhibitory promiscuity - 0.8909 89.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6167 61.67%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6411 64.11%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6898 68.98%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7530 75.30%
Acute Oral Toxicity (c) III 0.5577 55.77%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding - 0.4900 49.00%
Glucocorticoid receptor binding + 0.6780 67.80%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.6560 65.60%
Honey bee toxicity - 0.7480 74.80%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9548 95.48%

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%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.33% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.05% 96.38%
CHEMBL4040 P28482 MAP kinase ERK2 95.51% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.97% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.62% 82.69%
CHEMBL2581 P07339 Cathepsin D 93.73% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.04% 90.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.09% 88.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.51% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.01% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.67% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.07% 98.05%
CHEMBL5028 O14672 ADAM10 86.03% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 85.13% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.81% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.31% 96.47%
CHEMBL233 P35372 Mu opioid receptor 82.17% 97.93%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.88% 82.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.25% 94.23%

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 162938823
LOTUS LTS0263243
wikiData Q105292596