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N-[6-ormyl-10-hydroxy-7-(2-hydroxy-3-methylbutanoyl)-3,8,8,11-tetramethyl-4-(methylamino)-7-[3-methyl-2-(methylamino)pentanoyl]-5,9-dioxododec-1-en-6-yl]-2-hydroxy-N,3-dimethylbutanamide

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 88dfd5ae-fe4b-4104-8a8a-78983b418fb7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name N-[6-formyl-10-hydroxy-7-(2-hydroxy-3-methylbutanoyl)-3,8,8,11-tetramethyl-4-(methylamino)-7-[3-methyl-2-(methylamino)pentanoyl]-5,9-dioxododec-1-en-6-yl]-2-hydroxy-N,3-dimethylbutanamide
SMILES (Canonical) CCC(C)C(C(=O)C(C(=O)C(C(C)C)O)(C(C)(C)C(=O)C(C(C)C)O)C(C=O)(C(=O)C(C(C)C=C)NC)N(C)C(=O)C(C(C)C)O)NC
SMILES (Isomeric) CCC(C)C(C(=O)C(C(=O)C(C(C)C)O)(C(C)(C)C(=O)C(C(C)C)O)C(C=O)(C(=O)C(C(C)C=C)NC)N(C)C(=O)C(C(C)C)O)NC
InChI InChI=1S/C36H63N3O9/c1-16-22(9)24(37-13)29(44)35(18-40,39(15)33(48)28(43)21(7)8)36(32(47)27(42)20(5)6,30(45)25(38-14)23(10)17-2)34(11,12)31(46)26(41)19(3)4/h16,18-28,37-38,41-43H,1,17H2,2-15H3
InChI Key GWWBZXAXHGJDAW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H63N3O9
Molecular Weight 681.90 g/mol
Exact Mass 681.45643060 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-ormyl-10-hydroxy-7-(2-hydroxy-3-methylbutanoyl)-3,8,8,11-tetramethyl-4-(methylamino)-7-[3-methyl-2-(methylamino)pentanoyl]-5,9-dioxododec-1-en-6-yl]-2-hydroxy-N,3-dimethylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7112 71.12%
Caco-2 - 0.7908 79.08%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6529 65.29%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.5633 56.33%
P-glycoprotein inhibitior + 0.6642 66.42%
P-glycoprotein substrate + 0.5495 54.95%
CYP3A4 substrate + 0.6060 60.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7763 77.63%
CYP3A4 inhibition + 0.6640 66.40%
CYP2C9 inhibition - 0.8303 83.03%
CYP2C19 inhibition - 0.7976 79.76%
CYP2D6 inhibition - 0.8955 89.55%
CYP1A2 inhibition - 0.8867 88.67%
CYP2C8 inhibition - 0.6543 65.43%
CYP inhibitory promiscuity - 0.9283 92.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7023 70.23%
Carcinogenicity (trinary) Non-required 0.6156 61.56%
Eye corrosion - 0.9657 96.57%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5165 51.65%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5425 54.25%
skin sensitisation - 0.8438 84.38%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.4511 45.11%
Acute Oral Toxicity (c) III 0.6077 60.77%
Estrogen receptor binding + 0.6252 62.52%
Androgen receptor binding + 0.7009 70.09%
Thyroid receptor binding + 0.6487 64.87%
Glucocorticoid receptor binding + 0.6636 66.36%
Aromatase binding + 0.6611 66.11%
PPAR gamma + 0.6882 68.82%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.7495 74.95%

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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.22% 89.34%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.54% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.79% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.79% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.28% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.14% 98.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.94% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.87% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 88.08% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.62% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.42% 95.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.05% 85.14%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 85.31% 85.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 84.51% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.06% 85.31%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.67% 81.29%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.60% 97.47%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 81.48% 81.88%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.67% 80.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.55% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%

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 78174283
LOTUS LTS0236110
wikiData Q75059518