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5-(Diaminomethylideneamino)-2-[[4-[[5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-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 258802a9-b365-4115-83ae-be243f17cac2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 5-(diaminomethylideneamino)-2-[[4-[[5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
SMILES (Canonical) CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O
SMILES (Isomeric) CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O
InChI InChI=1S/C34H48N4O9/c1-32-13-11-20(46-26(41)10-8-24(39)38-23(30(43)44)4-3-15-37-31(35)36)16-19(32)6-7-22-21(32)12-14-33(2)27(18-5-9-25(40)45-17-18)28(42)29-34(22,33)47-29/h5,9,17,19-23,27-29,42H,3-4,6-8,10-16H2,1-2H3,(H,38,39)(H,43,44)(H4,35,36,37)
InChI Key PVKAWZDUYIGYKU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H48N4O9
Molecular Weight 656.80 g/mol
Exact Mass 656.34212912 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 9
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-[[5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-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 + 0.8134 81.34%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6895 68.95%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.7246 72.46%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7728 77.28%
P-glycoprotein inhibitior + 0.7269 72.69%
P-glycoprotein substrate + 0.6869 68.69%
CYP3A4 substrate + 0.7496 74.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.8584 85.84%
CYP2C9 inhibition - 0.7709 77.09%
CYP2C19 inhibition - 0.7005 70.05%
CYP2D6 inhibition - 0.8568 85.68%
CYP1A2 inhibition - 0.7800 78.00%
CYP2C8 inhibition + 0.7081 70.81%
CYP inhibitory promiscuity - 0.9216 92.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6028 60.28%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5463 54.63%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5954 59.54%
Acute Oral Toxicity (c) III 0.5419 54.19%
Estrogen receptor binding + 0.8244 82.44%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5181 51.81%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.7196 71.96%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.7035 70.35%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9244 92.44%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.11% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.96% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.84% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.29% 98.95%
CHEMBL204 P00734 Thrombin 94.37% 96.01%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.31% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 92.60% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.44% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.34% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.66% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.48% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 85.95% 100.00%
CHEMBL5028 O14672 ADAM10 85.94% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.01% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.77% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.25% 82.86%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.87% 97.53%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.75% 96.47%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.71% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.49% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.13% 83.82%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.00% 94.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.30% 98.05%
CHEMBL340 P08684 Cytochrome P450 3A4 80.18% 91.19%

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.
There are no matching plants.

Cross-Links

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PubChem 162869036
LOTUS LTS0179139
wikiData Q105215477