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6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid

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 c88f9f84-024f-43bc-b4b5-71e3e2c866e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h12,15,17,19,21,32,34,38H,8-11,13-14H2,1-7H3,(H,36,37)
InChI Key OJQDQVKLMQPWJL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxoheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.6894 68.94%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8564 85.64%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8604 86.04%
OATP1B3 inhibitior - 0.3456 34.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9173 91.73%
P-glycoprotein inhibitior - 0.4294 42.94%
P-glycoprotein substrate + 0.5228 52.28%
CYP3A4 substrate + 0.6760 67.60%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9116 91.16%
CYP3A4 inhibition - 0.8299 82.99%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9702 97.02%
CYP1A2 inhibition - 0.9332 93.32%
CYP2C8 inhibition + 0.5401 54.01%
CYP inhibitory promiscuity - 0.9125 91.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6523 65.23%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9165 91.65%
Skin irritation + 0.7213 72.13%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6475 64.75%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5612 56.12%
skin sensitisation - 0.7284 72.84%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8512 85.12%
Acute Oral Toxicity (c) I 0.8549 85.49%
Estrogen receptor binding + 0.6738 67.38%
Androgen receptor binding + 0.6934 69.34%
Thyroid receptor binding + 0.6216 62.16%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.7560 75.60%
PPAR gamma + 0.6075 60.75%
Honey bee toxicity - 0.7976 79.76%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9975 99.75%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.06% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.69% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 91.73% 88.84%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.31% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.79% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.22% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.71% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.38% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 86.06% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.75% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.22% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.88% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.56% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.13% 100.00%
CHEMBL5028 O14672 ADAM10 83.84% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.41% 93.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.26% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.15% 91.07%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.25% 95.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.51% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.24% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815086
LOTUS LTS0174081
wikiData Q104193428