PlantaeDB Logo
Login Sign-up

6'-Butan-2-yl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione

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

Top
Internal ID c6040802-b0fe-464a-b806-455741c33db6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name 6'-butan-2-yl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H46O7/c1-8-19(2)32-24(7)30(36)18-34(41-32)17-26-15-25(40-34)13-12-22(5)31(37)21(4)11-9-10-20(3)27-16-29(35)23(6)14-28(27)33(38)39-26/h9-12,14,16,19,21,24-26,31-32,35,37H,8,13,15,17-18H2,1-7H3
InChI Key KHPJFZONTNKGTH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H46O7
Molecular Weight 566.70 g/mol
Exact Mass 566.32435380 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.45
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6'-Butan-2-yl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9346 93.46%
Caco-2 - 0.7826 78.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7614 76.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8221 82.21%
OATP1B3 inhibitior + 0.9007 90.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.8259 82.59%
P-glycoprotein substrate + 0.6899 68.99%
CYP3A4 substrate + 0.6818 68.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8625 86.25%
CYP3A4 inhibition - 0.6684 66.84%
CYP2C9 inhibition - 0.5414 54.14%
CYP2C19 inhibition - 0.5673 56.73%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.7386 73.86%
CYP2C8 inhibition + 0.6628 66.28%
CYP inhibitory promiscuity - 0.6921 69.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9113 91.13%
Carcinogenicity (trinary) Non-required 0.6039 60.39%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.6596 65.96%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6652 66.52%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6585 65.85%
skin sensitisation - 0.7455 74.55%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6811 68.11%
Acute Oral Toxicity (c) III 0.3480 34.80%
Estrogen receptor binding + 0.8806 88.06%
Androgen receptor binding + 0.7025 70.25%
Thyroid receptor binding + 0.5743 57.43%
Glucocorticoid receptor binding + 0.8796 87.96%
Aromatase binding + 0.7122 71.22%
PPAR gamma + 0.7127 71.27%
Honey bee toxicity - 0.6026 60.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9965 99.65%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.76% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.16% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.77% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.92% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 90.91% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.87% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.15% 96.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.08% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.00% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.28% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.24% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 88.11% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.22% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.57% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.42% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.52% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.02% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.81% 99.15%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 83.65% 95.52%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.99% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.86% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.16% 97.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.15% 96.38%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.89% 90.24%
CHEMBL4530 P00488 Coagulation factor XIII 80.70% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.66% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.62% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.27% 94.80%

Plants that contains it

Top
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

Top
PubChem 75046382
LOTUS LTS0223433
wikiData Q104170293