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bisglaucumlide D

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 17681562-ce4d-42f9-9b4f-0364bff38ef3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids
IUPAC Name methyl (1R,2R,3S,8S,10Z,14Z,18S,21S,22S,23E,27S,28R)-3-acetyloxy-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
SMILES (Canonical) CC1=CC2C(=C(CC3C2(CC(=O)C(CC(=O)C(=CCCC(=CC3=O)C)C)C(C)C)C(=O)OC)C)CC(C(C4CCC(C(O4)CC1)(C)O)(C)O)OC(=O)C
SMILES (Isomeric) C/C/1=C\[C@H]2C(=C(C[C@H]3[C@@]2(CC(=O)[C@@H](CC(=O)/C(=C\CC/C(=C\C3=O)/C)/C)C(C)C)C(=O)OC)C)C[C@@H]([C@]([C@H]4CC[C@@]([C@@H](O4)CC1)(C)O)(C)O)OC(=O)C
InChI InChI=1S/C43H62O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h13,18-19,24,30,32-33,37-39,49-50H,11-12,14-17,20-23H2,1-10H3/b25-19-,26-18+,27-13-/t30-,32-,33+,37-,38+,39-,41+,42+,43-/m0/s1
InChI Key HEWUSQZLMQVZRO-DGDFTQEKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H62O10
Molecular Weight 738.90 g/mol
Exact Mass 738.43429817 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 6.66
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL444976

2D Structure

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2D Structure of bisglaucumlide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9725 97.25%
Caco-2 - 0.8148 81.48%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8059 80.59%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.8900 89.00%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.8237 82.37%
P-glycoprotein substrate + 0.7290 72.90%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9080 90.80%
CYP3A4 inhibition - 0.6543 65.43%
CYP2C9 inhibition - 0.8516 85.16%
CYP2C19 inhibition - 0.8544 85.44%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.7191 71.91%
CYP2C8 inhibition + 0.6650 66.50%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6388 63.88%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.5143 51.43%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3852 38.52%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8015 80.15%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7289 72.89%
Acute Oral Toxicity (c) III 0.3463 34.63%
Estrogen receptor binding + 0.8171 81.71%
Androgen receptor binding + 0.7426 74.26%
Thyroid receptor binding + 0.5396 53.96%
Glucocorticoid receptor binding + 0.8618 86.18%
Aromatase binding + 0.7193 71.93%
PPAR gamma + 0.7592 75.92%
Honey bee toxicity - 0.6850 68.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9750 97.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.07% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.13% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.24% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.72% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.77% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.44% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.02% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.42% 97.14%
CHEMBL5028 O14672 ADAM10 86.83% 97.50%
CHEMBL4208 P20618 Proteasome component C5 86.71% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.27% 93.04%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.91% 97.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.48% 99.23%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.35% 97.56%
CHEMBL4072 P07858 Cathepsin B 85.23% 93.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.11% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.03% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 84.65% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.75% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.01% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.95% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.77% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.32% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.02% 96.47%

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 16083076
LOTUS LTS0153911
wikiData Q105027096