PlantaeDB Logo
Login Sign-up

Tartrolon G

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 aef1ce28-1fb1-4fee-92bd-349f1a37114f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H72O14/c1-29-21-23-37-27-35(47)25-33(45)19-15-11-8-6-10-14-18-32(4)56-42(52)40(50)44(54)30(2)22-24-38(58-44)28-36(48)26-34(46)20-16-12-7-5-9-13-17-31(3)55-41(51)39(49)43(29,53)57-37/h5-12,29-40,45-50,53-54H,13-28H2,1-4H3/b9-5-,10-6-,11-8+,12-7+/t29-,30-,31+,32+,33+,34+,35?,36?,37+,38+,39?,40?,43-,44-/m1/s1
InChI Key FXGOCVGCVFBLCI-JTEBNOBLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C44H72O14
Molecular Weight 825.00 g/mol
Exact Mass 824.49220697 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 0

Synonyms

Top
RefChem:187464
(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo(37.3.1.118,22)tetratetraconta-8,10,29,31-tetraene-3,24-dione
(1R,5S,8Z,10E,14S,18S,21R,22R,26S,29Z,31E,35S,39S,42R)-1,2,14,16,22,23,35,37-octahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,24-dione

2D Structure

Top
2D Structure of Tartrolon G

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6211 62.11%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.7214 72.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8923 89.23%
OATP1B3 inhibitior + 0.8369 83.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9728 97.28%
P-glycoprotein inhibitior + 0.7252 72.52%
P-glycoprotein substrate - 0.5641 56.41%
CYP3A4 substrate + 0.6083 60.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.7569 75.69%
CYP2C9 inhibition - 0.9608 96.08%
CYP2C19 inhibition - 0.9383 93.83%
CYP2D6 inhibition - 0.9600 96.00%
CYP1A2 inhibition - 0.9339 93.39%
CYP2C8 inhibition - 0.8084 80.84%
CYP inhibitory promiscuity - 0.9959 99.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6695 66.95%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.5592 55.92%
Skin corrosion - 0.9034 90.34%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6742 67.42%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5799 57.99%
skin sensitisation - 0.8788 87.88%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7370 73.70%
Acute Oral Toxicity (c) III 0.4787 47.87%
Estrogen receptor binding + 0.8333 83.33%
Androgen receptor binding + 0.7131 71.31%
Thyroid receptor binding + 0.5384 53.84%
Glucocorticoid receptor binding + 0.6843 68.43%
Aromatase binding + 0.5337 53.37%
PPAR gamma + 0.7550 75.50%
Honey bee toxicity - 0.7458 74.58%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9505 95.05%

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 93.81% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.40% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.22% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.92% 89.00%

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 138320074
LOTUS LTS0236399
wikiData Q105003914