PlantaeDB Logo
Login Sign-up

(4R,8R,18R,23S,27R)-12,14,23,31,33-Pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-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 6bf667e7-a1fc-4aa2-a53e-52db88c69288
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (4R,8R,18R,23S,27R)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
SMILES (Canonical) CC1CC2=C(C(=CC(=C2)O)O)C(=O)OC(CC(=O)OCC(CC(=O)OC(CC3=C(C(=CC(=C3)O)O)C(=O)OC(CC(=O)O1)C)C)O)C
SMILES (Isomeric) C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O[C@@H](CC(=O)OC[C@H](CC(=O)O[C@@H](CC3=C(C(=CC(=C3)O)O)C(=O)O[C@@H](CC(=O)O1)C)C)O)C
InChI InChI=1S/C32H38O15/c1-15-5-19-9-21(33)11-24(36)29(19)31(41)46-17(3)7-26(38)43-14-23(35)13-28(40)45-16(2)6-20-10-22(34)12-25(37)30(20)32(42)47-18(4)8-27(39)44-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1
InChI Key UQFKAQNXJTZJAU-RZOYPLJHSA-N
Popularity 8 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H38O15
Molecular Weight 662.60 g/mol
Exact Mass 662.22107050 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

Top
NG 011
NG-011
(4R,8R,18R,23S,27R)-12,14,23,31,33-Pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
BK223-B
DTXSID80931186
(7R-(7R*,11R*,15R*,23R*,27*))-7,8,11,12,15,16,23,24,27,28-Decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-5H,9H,13H,21H,25H-dibenzo(k,u)(1,5,9,15,19)pentaoxacyclotetracosin-5,9,13,21,25-pentone
2,4,12,19,21-Pentahydroxy-7,16,24,28-tetramethyl-12,13,28,29-tetrahydro-5H,7H,16H,24H-dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosine-5,9,14,22,26(8H,11H,17H,25H)-pentone
5H,9H,13H,21H,25H-Dibenzo(k,u)(1,5,9,15,19)pentaoxacyclotetracosin-5,9,13,21,25-pentone, 7,8,11,12,15,16,23,24,27,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-, (7R-(7R*,11R*,15R*,23R*,27*))-

2D Structure

Top
2D Structure of (4R,8R,18R,23S,27R)-12,14,23,31,33-Pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7880 78.80%
Caco-2 - 0.8224 82.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6912 69.12%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.8363 83.63%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8663 86.63%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate - 0.6993 69.93%
CYP3A4 substrate + 0.5577 55.77%
CYP2C9 substrate + 0.6173 61.73%
CYP2D6 substrate - 0.8441 84.41%
CYP3A4 inhibition - 0.5492 54.92%
CYP2C9 inhibition - 0.7614 76.14%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.7303 73.03%
CYP2C8 inhibition - 0.7212 72.12%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6530 65.30%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.8266 82.66%
Skin corrosion - 0.9583 95.83%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6729 67.29%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.6532 65.32%
skin sensitisation - 0.8498 84.98%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6143 61.43%
Acute Oral Toxicity (c) III 0.5586 55.86%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding - 0.4880 48.80%
Glucocorticoid receptor binding + 0.7968 79.68%
Aromatase binding + 0.5781 57.81%
PPAR gamma + 0.6475 64.75%
Honey bee toxicity - 0.8562 85.62%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9822 98.22%

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 97.28% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.80% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.36% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.75% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.08% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 84.82% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 84.44% 91.49%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.27% 96.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.03% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.48% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.07% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.35% 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 164440
LOTUS LTS0013664
wikiData Q77377836