Resinacein D

Details

Top
Internal ID 4a5f25fa-38b7-4271-b6d5-5f5b943e5312
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E,6R)-6-[(3S,10S,11R,13R,14R)-3,11-dihydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC(C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C
SMILES (Isomeric) C[C@H](CC/C=C(\C)/C(=O)O)C1CC[C@@]2([C@@]1(C[C@H](C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
InChI InChI=1S/C30H46O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-23,32-33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19?,21-,22?,23+,28+,29+,30-/m1/s1
InChI Key QBAAQLPBKJNUHF-YOZTVSFCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Resinacein D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.5447 54.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8772 87.72%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior - 0.3579 35.79%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior + 0.8323 83.23%
P-glycoprotein inhibitior - 0.4502 45.02%
P-glycoprotein substrate - 0.5905 59.05%
CYP3A4 substrate + 0.6598 65.98%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8336 83.36%
CYP2C9 inhibition - 0.9379 93.79%
CYP2C19 inhibition - 0.9621 96.21%
CYP2D6 inhibition - 0.9619 96.19%
CYP1A2 inhibition - 0.9570 95.70%
CYP2C8 inhibition - 0.6780 67.80%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7059 70.59%
Eye corrosion - 0.9957 99.57%
Eye irritation - 0.9382 93.82%
Skin irritation + 0.7169 71.69%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6581 65.81%
Human Ether-a-go-go-Related Gene inhibition - 0.4287 42.87%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5770 57.70%
skin sensitisation - 0.6491 64.91%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8226 82.26%
Acute Oral Toxicity (c) III 0.6954 69.54%
Estrogen receptor binding + 0.6987 69.87%
Androgen receptor binding + 0.7571 75.71%
Thyroid receptor binding + 0.6552 65.52%
Glucocorticoid receptor binding + 0.8173 81.73%
Aromatase binding + 0.8317 83.17%
PPAR gamma + 0.5861 58.61%
Honey bee toxicity - 0.7205 72.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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 96.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.35% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.62% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.31% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.81% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.97% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.82% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.65% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.25% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.95% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.21% 93.04%
CHEMBL221 P23219 Cyclooxygenase-1 82.69% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.06% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.71% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.64% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.01% 90.08%

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.
Convolvulus siculus

Cross-Links

Top
PubChem 139590933
LOTUS LTS0187375
wikiData Q105351182