PlantaeDB Logo
Login Sign-up

methyl 2-[(1S,3S,5R,7S,8S,9S,10S,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-10-hydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate

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 b26858eb-82c7-49c3-8127-002931d2e947
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl 2-[(1S,3S,5R,7S,8S,9S,10S,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-10-hydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC1C(=O)C2C(C3(C1(CC(=O)OC3C4=COC=C4)OC5C2(C(C(C(C5)OC(=O)C)(C)C)CC(=O)OC)C)C)O
SMILES (Isomeric) C[C@H]1C(=O)[C@@H]2[C@@H]([C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H](C5)OC(=O)C)(C)C)CC(=O)OC)C)C)O
InChI InChI=1S/C29H38O10/c1-14-23(33)22-24(34)28(6)25(16-8-9-36-13-16)38-21(32)12-29(14,28)39-19-11-18(37-15(2)30)26(3,4)17(27(19,22)5)10-20(31)35-7/h8-9,13-14,17-19,22,24-25,34H,10-12H2,1-7H3/t14-,17-,18+,19-,22+,24-,25-,27+,28-,29-/m0/s1
InChI Key GIFDVMDUUPUHDE-ZBHBTJMJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C29H38O10
Molecular Weight 546.60 g/mol
Exact Mass 546.24649740 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl 2-[(1S,3S,5R,7S,8S,9S,10S,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-10-hydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9552 95.52%
Caco-2 - 0.7498 74.98%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7598 75.98%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior - 0.4928 49.28%
OATP1B3 inhibitior - 0.3336 33.36%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9079 90.79%
P-glycoprotein inhibitior + 0.7903 79.03%
P-glycoprotein substrate + 0.6497 64.97%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8222 82.22%
CYP3A4 inhibition - 0.6682 66.82%
CYP2C9 inhibition - 0.6928 69.28%
CYP2C19 inhibition - 0.7792 77.92%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition - 0.9340 93.40%
CYP2C8 inhibition + 0.7190 71.90%
CYP inhibitory promiscuity - 0.8087 80.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5439 54.39%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.8800 88.00%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7575 75.75%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5881 58.81%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6315 63.15%
Acute Oral Toxicity (c) I 0.4150 41.50%
Estrogen receptor binding + 0.7876 78.76%
Androgen receptor binding + 0.7065 70.65%
Thyroid receptor binding + 0.6021 60.21%
Glucocorticoid receptor binding + 0.7853 78.53%
Aromatase binding + 0.7398 73.98%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6537 65.37%
Fish aquatic toxicity + 0.9566 95.66%

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 98.90% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.66% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.52% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.52% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.39% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.63% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.79% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 86.56% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.20% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.28% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.46% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.80% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.26% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.80% 92.62%
CHEMBL4208 P20618 Proteasome component C5 81.72% 90.00%
CHEMBL5028 O14672 ADAM10 81.50% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.42% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.01% 91.07%

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.
Cipadessa baccifera

Cross-Links

Top
PubChem 122179348
LOTUS LTS0220597
wikiData Q105008923