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6-[7-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic 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 ebfbb828-d5b2-44cd-a228-53447f175850
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[7-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O6/c1-17(8-7-9-18(2)26(35)36)19-10-13-29(5)25-20(32)14-22-27(3,12-11-23(34)28(22,4)16-31)24(25)21(33)15-30(19,29)6/h9,17,19-20,22,31-32H,7-8,10-16H2,1-6H3,(H,35,36)
InChI Key BXIVNEDAKFDOSD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O6
Molecular Weight 500.70 g/mol
Exact Mass 500.31378912 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[7-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.5753 57.53%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8238 82.38%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8286 82.86%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6463 64.63%
BSEP inhibitior + 0.8977 89.77%
P-glycoprotein inhibitior - 0.4466 44.66%
P-glycoprotein substrate - 0.5481 54.81%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 0.7976 79.76%
CYP2D6 substrate - 0.9057 90.57%
CYP3A4 inhibition - 0.7498 74.98%
CYP2C9 inhibition - 0.9453 94.53%
CYP2C19 inhibition - 0.9685 96.85%
CYP2D6 inhibition - 0.9504 95.04%
CYP1A2 inhibition - 0.8633 86.33%
CYP2C8 inhibition + 0.4759 47.59%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6083 60.83%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9350 93.50%
Skin irritation + 0.7870 78.70%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3626 36.26%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6368 63.68%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8529 85.29%
Acute Oral Toxicity (c) III 0.7797 77.97%
Estrogen receptor binding + 0.7059 70.59%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.6354 63.54%
Glucocorticoid receptor binding + 0.8328 83.28%
Aromatase binding + 0.8123 81.23%
PPAR gamma + 0.5517 55.17%
Honey bee toxicity - 0.7990 79.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9909 99.09%

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 96.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.41% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.80% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.27% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 89.99% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.81% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.05% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.06% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.44% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 84.79% 97.79%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.96% 96.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.46% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.00% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.90% 95.69%
CHEMBL299 P17252 Protein kinase C alpha 82.34% 98.03%
CHEMBL2514 O95665 Neurotensin receptor 2 81.80% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.66% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.63% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.48% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.46% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 80.96% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.79% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.53% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.41% 97.25%

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 163064710
LOTUS LTS0055465
wikiData Q103817104