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Resinacein P

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

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Internal ID a0036717-2e6a-4f88-8788-8c02bf7d1ed5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (6S)-6-hydroxy-6-[(3S,10S,13R,14R,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)(C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)OC
SMILES (Isomeric) CC(CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)OC
InChI InChI=1S/C31H44O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,20-22,35,38H,9-15H2,1-8H3/t16?,20?,21-,22-,28-,29+,30-,31-/m0/s1
InChI Key GWXYUYTZJNWGAD-GOUAKDDGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H44O8
Molecular Weight 544.70 g/mol
Exact Mass 544.30361836 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Resinacein P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.7070 70.70%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8636 86.36%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8815 88.15%
OATP1B3 inhibitior - 0.3990 39.90%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8460 84.60%
P-glycoprotein inhibitior + 0.6852 68.52%
P-glycoprotein substrate - 0.5107 51.07%
CYP3A4 substrate + 0.7032 70.32%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.9000 90.00%
CYP3A4 inhibition - 0.8043 80.43%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9613 96.13%
CYP1A2 inhibition - 0.8268 82.68%
CYP2C8 inhibition + 0.5163 51.63%
CYP inhibitory promiscuity - 0.8767 87.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6685 66.85%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9120 91.20%
Skin irritation + 0.5891 58.91%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3994 39.94%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6748 67.48%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.5852 58.52%
Acute Oral Toxicity (c) I 0.5731 57.31%
Estrogen receptor binding + 0.6461 64.61%
Androgen receptor binding + 0.6875 68.75%
Thyroid receptor binding + 0.5993 59.93%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.7061 70.61%
PPAR gamma + 0.6063 60.63%
Honey bee toxicity - 0.7418 74.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9956 99.56%

Targets

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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 96.90% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.84% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.84% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.35% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 91.09% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 90.61% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.30% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.56% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.90% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.17% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.50% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.27% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.10% 92.62%
CHEMBL236 P41143 Delta opioid receptor 84.98% 99.35%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.80% 90.93%
CHEMBL5028 O14672 ADAM10 84.77% 97.50%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.74% 88.84%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.24% 96.38%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.04% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.73% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.32% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.12% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.67% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 80.28% 90.17%

Plants that contains it

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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

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PubChem 139590944
LOTUS LTS0027454
wikiData Q105022892