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Methyl 4-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoate

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 938b2aa5-7b33-4ef5-8035-793d638fb0a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 4-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O7/c1-14(8-9-20(32)35-7)15-12-19(31)28(6)21-16(29)13-17-25(2,3)18(30)10-11-26(17,4)22(21)23(33)24(34)27(15,28)5/h14-15,17-18,24,30,34H,8-13H2,1-7H3
InChI Key NGQBPTCJUKNWJC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O7
Molecular Weight 488.60 g/mol
Exact Mass 488.27740361 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.5974 59.74%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8683 86.83%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior - 0.3958 39.58%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.6227 62.27%
P-glycoprotein inhibitior + 0.5992 59.92%
P-glycoprotein substrate - 0.5909 59.09%
CYP3A4 substrate + 0.6734 67.34%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7606 76.06%
CYP2C9 inhibition - 0.7499 74.99%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition - 0.7294 72.94%
CYP inhibitory promiscuity - 0.8763 87.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7091 70.91%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9214 92.14%
Skin irritation + 0.6221 62.21%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6622 66.22%
Acute Oral Toxicity (c) III 0.3906 39.06%
Estrogen receptor binding + 0.6933 69.33%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.8006 80.06%
Aromatase binding + 0.7377 73.77%
PPAR gamma + 0.6226 62.26%
Honey bee toxicity - 0.7297 72.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5038 50.38%
Fish aquatic toxicity + 0.9946 99.46%

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 96.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.19% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.99% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 91.57% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 91.21% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.60% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.62% 93.03%
CHEMBL2996 Q05655 Protein kinase C delta 87.61% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.43% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.04% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.03% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.84% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 86.61% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 85.40% 98.03%
CHEMBL237 P41145 Kappa opioid receptor 84.87% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 84.55% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.05% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.46% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.15% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.95% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.60% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.56% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 81.53% 92.50%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.61% 96.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.60% 96.90%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.37% 92.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.00% 94.33%

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 75072213
LOTUS LTS0225218
wikiData Q105179093