PlantaeDB Logo
Login Sign-up

dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate

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 c1bd464b-e2bd-4a07-8f17-252179900409
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate
SMILES (Canonical) CC1=C2C(=CC3=C1OC4(C5=CC=C6C(C5=CC(=O)C4(O3)O)(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)C)C)C9(CCC1(C3CC(CCC3(CCC1(C9=CC2=O)C)C)(C)C(=O)OC)C)C
SMILES (Isomeric) CC1=C2C(=CC3=C1O[C@@]4(C5=CC=C6[C@](C5=CC(=O)[C@@]4(O3)O)(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)C)[C@@]9(CC[C@]1([C@@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)C
InChI InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59-,60+/m1/s1
InChI Key ZSUIKYWXQBBQHV-HODKZATGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H78O9
Molecular Weight 943.30 g/mol
Exact Mass 942.56458406 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 12.50
Atomic LogP (AlogP) 12.15
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-14,35-dicarboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.8415 84.15%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7839 78.39%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8627 86.27%
OATP1B3 inhibitior + 0.8906 89.06%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.7633 76.33%
P-glycoprotein substrate + 0.6292 62.92%
CYP3A4 substrate + 0.7318 73.18%
CYP2C9 substrate - 0.7904 79.04%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.7876 78.76%
CYP2C9 inhibition - 0.8949 89.49%
CYP2C19 inhibition - 0.8079 80.79%
CYP2D6 inhibition - 0.9201 92.01%
CYP1A2 inhibition + 0.5351 53.51%
CYP2C8 inhibition + 0.7987 79.87%
CYP inhibitory promiscuity - 0.8845 88.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.6560 65.60%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7363 73.63%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6388 63.88%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.4580 45.80%
Acute Oral Toxicity (c) III 0.3494 34.94%
Estrogen receptor binding + 0.7167 71.67%
Androgen receptor binding + 0.7787 77.87%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7804 78.04%
Aromatase binding + 0.6616 66.16%
PPAR gamma + 0.7799 77.99%
Honey bee toxicity - 0.6999 69.99%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.20% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.15% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.29% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.25% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.65% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.22% 92.94%
CHEMBL4208 P20618 Proteasome component C5 86.25% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.61% 93.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.61% 91.07%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.15% 82.38%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.81% 94.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.75% 97.09%
CHEMBL1871 P10275 Androgen Receptor 84.07% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.84% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.56% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.13% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.71% 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.
Semialarium mexicanum

Cross-Links

Top
PubChem 10795925
LOTUS LTS0269684
wikiData Q105382735