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Lacunalide 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 b589ef09-0958-4ef1-85f5-60d1ea7f5864
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (8S,10R,12S,14R,16S,18R,19R,20R,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H96O14/c1-37-28-30-44(58)32-45(59)33-46(60)34-47(61)35-48(62)36-51(65)39(3)49(63)26-17-24-43(57)23-16-22-42(56)21-15-20-41(55)19-12-8-6-5-7-9-14-27-52(67-53(66)31-29-37)40(4)50(64)25-13-10-11-18-38(2)54/h9,14,17,26,28-29,31,38-52,54-65H,5-8,10-13,15-16,18-25,27,30,32-36H2,1-4H3/t38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49-,50-,51-,52+/m1/s1
InChI Key HICYMWUYYSBFIZ-IQIHRNMLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H96O14
Molecular Weight 957.30 g/mol
Exact Mass 956.68000773 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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RefChem:152102
CHEBI:219793
(8S,10R,12S,14R,16S,18R,19R,20R,24R,28R,32R,42S)-42-[(2S,3R,9R)-3,9-dihydroxydecan-2-yl]-8,10,12,14,16,18,20,24,28,32-decahydroxy-5,19-dimethyl-1-oxacyclodotetraconta-3,5,21,39-tetraen-2-one

2D Structure

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2D Structure of Lacunalide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8905 89.05%
Caco-2 - 0.8639 86.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6539 65.39%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9759 97.59%
P-glycoprotein inhibitior + 0.7140 71.40%
P-glycoprotein substrate + 0.6382 63.82%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8860 88.60%
CYP3A4 inhibition + 0.5096 50.96%
CYP2C9 inhibition - 0.9025 90.25%
CYP2C19 inhibition + 0.5577 55.77%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition - 0.8478 84.78%
CYP2C8 inhibition + 0.4825 48.25%
CYP inhibitory promiscuity - 0.9212 92.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9128 91.28%
Carcinogenicity (trinary) Non-required 0.7018 70.18%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.5532 55.32%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7220 72.20%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5058 50.58%
skin sensitisation - 0.7767 77.67%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6780 67.80%
Acute Oral Toxicity (c) III 0.4599 45.99%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.5753 57.53%
Thyroid receptor binding - 0.4870 48.70%
Glucocorticoid receptor binding + 0.6300 63.00%
Aromatase binding + 0.5223 52.23%
PPAR gamma + 0.7115 71.15%
Honey bee toxicity - 0.8026 80.26%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5376 53.76%
Fish aquatic toxicity + 0.9490 94.90%

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
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.28% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.84% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.43% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.36% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.13% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.53% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.03% 96.47%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 86.87% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.57% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.55% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.19% 97.29%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.94% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.76% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.70% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.31% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.61% 86.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.61% 92.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.99% 92.88%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.42% 99.29%
CHEMBL1914 P06276 Butyrylcholinesterase 80.59% 95.00%

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 139591549
LOTUS LTS0022036
wikiData Q105028770