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5-(Diaminomethylideneamino)-2-[[4-[[11,14-dihydroxy-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 cb06a7cd-a913-4682-a512-43765b25c137
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 5-(diaminomethylideneamino)-2-[[4-[[11,14-dihydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C34H50N4O9/c1-32-13-11-21(47-28(42)10-8-26(40)38-24(30(43)44)4-3-15-37-31(35)36)16-20(32)6-7-23-29(32)25(39)17-33(2)22(12-14-34(23,33)45)19-5-9-27(41)46-18-19/h5,9,18,20-25,29,39,45H,3-4,6-8,10-17H2,1-2H3,(H,38,40)(H,43,44)(H4,35,36,37)
InChI Key PEDUWTJUACTTDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N4O9
Molecular Weight 658.80 g/mol
Exact Mass 658.35777919 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 9
H-Bond Donor 6
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-[[11,14-dihydroxy-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 - 0.8617 86.17%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7437 74.37%
OATP2B1 inhibitior - 0.5625 56.25%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.7646 76.46%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7419 74.19%
P-glycoprotein inhibitior + 0.7182 71.82%
P-glycoprotein substrate + 0.6853 68.53%
CYP3A4 substrate + 0.7533 75.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8612 86.12%
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 + 0.6528 65.28%
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 - 0.9209 92.09%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5819 58.19%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6470 64.70%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6686 66.86%
Acute Oral Toxicity (c) III 0.5577 55.77%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.7505 75.05%
Thyroid receptor binding - 0.5146 51.46%
Glucocorticoid receptor binding + 0.6797 67.97%
Aromatase binding + 0.6963 69.63%
PPAR gamma + 0.6585 65.85%
Honey bee toxicity - 0.7242 72.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
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 99.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.78% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.08% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.04% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.04% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.44% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 92.12% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.11% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.98% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.62% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.41% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.27% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.07% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.26% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.75% 94.23%
CHEMBL2514 O95665 Neurotensin receptor 2 85.64% 100.00%
CHEMBL261 P00915 Carbonic anhydrase I 84.79% 96.76%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.86% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.66% 94.62%
CHEMBL204 P00734 Thrombin 83.48% 96.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.12% 97.53%

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 162915179
LOTUS LTS0199315
wikiData Q105206937