PlantaeDB Logo
Login Sign-up

Rel-Gemmacolide Y

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 97a12cc7-f906-42d9-be66-2cba0cbb6606
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1R,2S,3S,4R,5R,7S,8R,9R,10S,11R,13S,14R,17R)-2,7,9,10-tetraacetyloxy-13-chloro-8,17-dimethyl-12-methylidene-16-oxospiro[15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecane-4,2'-oxirane]-5-yl] 3-methylbutanoate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C(C(CC(C45CO5)OC(=O)CC(C)C)OC(=O)C)(C(C(C(O3)C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
SMILES (Isomeric) C[C@H]1C(=O)O[C@@H]2[C@]13[C@H]([C@@H]4[C@]([C@H](C[C@H]([C@]45CO5)OC(=O)CC(C)C)OC(=O)C)([C@H]([C@H]([C@H](O3)C(=C)[C@@H]2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C
InChI InChI=1S/C33H43ClO14/c1-13(2)10-22(39)46-21-11-20(42-16(5)35)31(9)26(32(21)12-41-32)29(45-19(8)38)33-15(4)30(40)47-27(33)23(34)14(3)24(48-33)25(43-17(6)36)28(31)44-18(7)37/h13,15,20-21,23-29H,3,10-12H2,1-2,4-9H3/t15-,20-,21+,23-,24+,25-,26+,27-,28-,29-,31-,32+,33-/m0/s1
InChI Key CECSTFVEQLNADX-LAGWIHDPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C33H43ClO14
Molecular Weight 699.10 g/mol
Exact Mass 698.2341337 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 14
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
CHEMBL2043340

2D Structure

Top
2D Structure of Rel-Gemmacolide Y

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 - 0.8155 81.55%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7071 70.71%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8151 81.51%
OATP1B3 inhibitior + 0.8637 86.37%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9208 92.08%
P-glycoprotein inhibitior + 0.8079 80.79%
P-glycoprotein substrate + 0.6114 61.14%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8627 86.27%
CYP3A4 inhibition - 0.7565 75.65%
CYP2C9 inhibition - 0.8019 80.19%
CYP2C19 inhibition - 0.7141 71.41%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.7534 75.34%
CYP2C8 inhibition + 0.5717 57.17%
CYP inhibitory promiscuity - 0.6950 69.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8538 85.38%
Carcinogenicity (trinary) Non-required 0.5233 52.33%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.8906 89.06%
Skin irritation - 0.6646 66.46%
Skin corrosion - 0.9048 90.48%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4573 45.73%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.7446 74.46%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6141 61.41%
Acute Oral Toxicity (c) III 0.3738 37.38%
Estrogen receptor binding + 0.7663 76.63%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding + 0.5530 55.30%
Glucocorticoid receptor binding + 0.7480 74.80%
Aromatase binding + 0.6988 69.88%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.6289 62.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.33% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.52% 85.14%
CHEMBL230 P35354 Cyclooxygenase-2 92.18% 89.63%
CHEMBL2581 P07339 Cathepsin D 91.80% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 90.56% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.97% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.92% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.50% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 89.40% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 89.28% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 88.95% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.32% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.14% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.99% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 83.93% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.67% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.46% 94.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.38% 92.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.31% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.25% 95.71%

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 70692458
LOTUS LTS0166386
wikiData Q104955510