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Humilin B

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 e194fa04-a34f-4691-8946-5fe329b9ef39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2=O)O)O5)CC(=O)OC4C6=COC=C6)C)C)CC(=O)OC)(C)C
SMILES (Isomeric) CC(C)C(=O)O[C@@H]1[C@@]2([C@@H]3[C@@]4(O3)C(CC[C@@]5(C4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O
InChI InChI=1S/C31H40O10/c1-15(2)23(34)40-25-27(3,4)18(12-20(32)37-7)29(6)17-8-10-28(5)19(31(17)26(41-31)30(25,36)24(29)35)13-21(33)39-22(28)16-9-11-38-14-16/h9,11,14-15,17-19,22,25-26,36H,8,10,12-13H2,1-7H3/t17?,18-,19?,22-,25-,26+,28+,29+,30-,31+/m0/s1
InChI Key LOOFGUAWTZPQEG-BWSSPMROSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O10
Molecular Weight 572.60 g/mol
Exact Mass 572.26214747 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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CHEBI:182845
NCGC00380937-01_C31H40O10_(1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0~2,4~.0~4,13~.0~5,10~]octadec-17-yl 2-methylpropanoate
NCGC00380937-01
[(1S,2R,4S,9R,10R,14S,15S,17S)-9-(uran-3-yl)-1-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] 2-methylpropanoate

2D Structure

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2D Structure of Humilin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9584 95.84%
Caco-2 - 0.7929 79.29%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7778 77.78%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior - 0.4557 45.57%
OATP1B3 inhibitior + 0.8890 88.90%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7543 75.43%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate + 0.6313 63.13%
CYP3A4 substrate + 0.7225 72.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition + 0.6548 65.48%
CYP2C9 inhibition - 0.7752 77.52%
CYP2C19 inhibition - 0.8306 83.06%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8879 88.79%
CYP2C8 inhibition + 0.7222 72.22%
CYP inhibitory promiscuity - 0.9323 93.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5997 59.97%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8756 87.56%
Skin irritation - 0.7370 73.70%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4574 45.74%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5520 55.20%
skin sensitisation - 0.8733 87.33%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7463 74.63%
Acute Oral Toxicity (c) I 0.4382 43.82%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7323 73.23%
Thyroid receptor binding + 0.6208 62.08%
Glucocorticoid receptor binding + 0.7889 78.89%
Aromatase binding + 0.7094 70.94%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.7019 70.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9807 98.07%

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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.44% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.29% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.61% 92.62%
CHEMBL2581 P07339 Cathepsin D 91.20% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.86% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.74% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.34% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.94% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.55% 95.56%
CHEMBL5028 O14672 ADAM10 82.89% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.77% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 81.51% 98.03%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.10% 89.67%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.78% 91.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%

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.
Swietenia humilis
Swietenia macrophylla

Cross-Links

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PubChem 45359982
LOTUS LTS0229799
wikiData Q103813561