PlantaeDB Logo
Login Sign-up

Thermolide C

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 30c62314-9eb4-48a5-aa8c-ab3a55c3ecbe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(2S,4S,5S,6R,7R,9S)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl]-7,9-dihydroxy-4,6-dimethyldecan-5-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H51NO9/c1-14-9-15(2)26(38-28(36)20(7)29-25(35)13-22(32)12-23(14)33)16(3)10-17(4)27(37-21(8)31)19(6)24(34)11-18(5)30/h14-20,22-24,26-27,30,32-34H,9-13H2,1-8H3,(H,29,35)/t14-,15-,16+,17+,18+,19-,20-,22+,23+,24-,26-,27+/m1/s1
InChI Key UFROECYXXJIXJH-YOBXMYOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H51NO9
Molecular Weight 545.70 g/mol
Exact Mass 545.35638220 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

Top
[(2S,4S,5S,6R,7R,9S)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl]-7,9-dihydroxy-4,6-dimethyldecan-5-yl] acetate
((2S,4S,5S,6R,7R,9S)-2-((3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridec-13-yl)-7,9-dihydroxy-4,6-dimethyldecan-5-yl) acetate
(2S,4S,5S,6R,7R,9S)-7,9-Dihydroxy-4,6-dimethyl-2-((3R,7S,9S,10R,12R,13R)-5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)decan-5-yl acetic acid
(2S,4S,5S,6R,7R,9S)-7,9-Dihydroxy-4,6-dimethyl-2-[(3R,7S,9S,10R,12R,13R)-5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl]decan-5-yl acetic acid
RefChem:189212
CHEBI:216959

2D Structure

Top
2D Structure of Thermolide C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7618 76.18%
Caco-2 - 0.8173 81.73%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5491 54.91%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.9009 90.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6671 66.71%
P-glycoprotein inhibitior + 0.5869 58.69%
P-glycoprotein substrate + 0.6360 63.60%
CYP3A4 substrate + 0.6627 66.27%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.6826 68.26%
CYP2C9 inhibition - 0.9364 93.64%
CYP2C19 inhibition - 0.9404 94.04%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.9356 93.56%
CYP2C8 inhibition - 0.6466 64.66%
CYP inhibitory promiscuity - 0.9330 93.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6229 62.29%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4798 47.98%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6169 61.69%
skin sensitisation - 0.8976 89.76%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6184 61.84%
Acute Oral Toxicity (c) III 0.4850 48.50%
Estrogen receptor binding + 0.6579 65.79%
Androgen receptor binding + 0.5876 58.76%
Thyroid receptor binding - 0.5484 54.84%
Glucocorticoid receptor binding + 0.6040 60.40%
Aromatase binding + 0.6034 60.34%
PPAR gamma - 0.5288 52.88%
Honey bee toxicity - 0.6642 66.42%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3972 39.72%

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 98.64% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.33% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.78% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.16% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.71% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.10% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL3837 P07711 Cathepsin L 86.87% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.18% 85.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.03% 90.08%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.25% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.06% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.59% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.98% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.53% 86.33%

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 71519555
LOTUS LTS0021191
wikiData Q77500037