PlantaeDB Logo
Login Sign-up

(1S,2S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone

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 e61db5bb-55c7-4356-85f9-a83f68a4a92e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7+/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1
InChI Key VGSPAUMJAFWBKC-ZJHWNYOMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H40O13
Molecular Weight 716.70 g/mol
Exact Mass 716.24689133 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2S,5S,7R,8S,9R,10S,16R,28E,33S,34S,36R,37R)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9578 95.78%
Caco-2 - 0.8366 83.66%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8598 85.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9539 95.39%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9504 95.04%
P-glycoprotein inhibitior + 0.7824 78.24%
P-glycoprotein substrate + 0.7219 72.19%
CYP3A4 substrate + 0.7347 73.47%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.8824 88.24%
CYP3A4 inhibition - 0.8738 87.38%
CYP2C9 inhibition - 0.8643 86.43%
CYP2C19 inhibition - 0.9068 90.68%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.8831 88.31%
CYP2C8 inhibition + 0.7028 70.28%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5561 55.61%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9201 92.01%
Skin irritation + 0.5313 53.13%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6699 66.99%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6456 64.56%
Acute Oral Toxicity (c) III 0.4425 44.25%
Estrogen receptor binding + 0.7760 77.60%
Androgen receptor binding + 0.7493 74.93%
Thyroid receptor binding + 0.5245 52.45%
Glucocorticoid receptor binding + 0.7939 79.39%
Aromatase binding + 0.6893 68.93%
PPAR gamma + 0.7425 74.25%
Honey bee toxicity - 0.6676 66.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9743 97.43%

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 98.70% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.64% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.97% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.79% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.21% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.20% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.75% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.38% 97.09%
CHEMBL1871 P10275 Androgen Receptor 85.04% 96.43%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.90% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.64% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.21% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.80% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.47% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.82% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 81.78% 97.05%

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.
Chloranthus serratus

Cross-Links

Top
PubChem 57409861
LOTUS LTS0146118
wikiData Q105286007