PlantaeDB Logo
Login Sign-up

[(1R,2S,3S,5R,6S,7R,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate

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 b4895d58-e434-4e2d-bca0-2fc13b09458e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,2S,3S,5R,6S,7R,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H52O13/c1-24-27-18-19-29(24)30(53-38(48)26-12-6-4-7-13-26)16-10-11-17-33(47)54-32-21-20-31-42(32,51)39(49)41(23-46)36(55-41)34-37-44(52,40(3,50)22-27)35-25(2)43(31,34)58-45(56-35,57-37)28-14-8-5-9-15-28/h4-17,24-25,27,29-32,34-37,39,46,49-52H,18-23H2,1-3H3/b16-10-,17-11+/t24-,25+,27+,29-,30+,31+,32-,34-,35-,36-,37+,39+,40+,41-,42-,43-,44-,45-/m0/s1
InChI Key IXYFWJDPNIHVPG-YYBYKGQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H52O13
Molecular Weight 800.90 g/mol
Exact Mass 800.34079171 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,2S,3S,5R,6S,7R,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8233 82.33%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7401 74.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.8999 89.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7537 75.37%
BSEP inhibitior + 0.9698 96.98%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.7532 75.32%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.5302 53.02%
CYP2C9 inhibition - 0.8073 80.73%
CYP2C19 inhibition - 0.8543 85.43%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8425 84.25%
CYP2C8 inhibition + 0.7954 79.54%
CYP inhibitory promiscuity - 0.9175 91.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6721 67.21%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7051 70.51%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8184 81.84%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5449 54.49%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6106 61.06%
Acute Oral Toxicity (c) I 0.5215 52.15%
Estrogen receptor binding + 0.8018 80.18%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding + 0.6152 61.52%
Glucocorticoid receptor binding + 0.7209 72.09%
Aromatase binding + 0.6240 62.40%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.29% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 90.85% 94.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.60% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.58% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.68% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.44% 96.61%
CHEMBL4423 P51684 C-C chemokine receptor type 6 86.64% 91.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.12% 97.79%
CHEMBL5028 O14672 ADAM10 84.77% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.32% 97.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.20% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.10% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.09% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.00% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.87% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.90% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.52% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.47% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.26% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 80.68% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.41% 95.89%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.33% 87.67%

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.
Trigonostemon reidioides

Cross-Links

Top
PubChem 163185328
LOTUS LTS0157679
wikiData Q105122582