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methyl (4S)-4-[(5S,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[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 2cb6e0df-c338-4b7f-b000-c0763e78561f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (4S)-4-[(5S,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17,19,26H,9-14H2,1-8H3/t15-,17+,19+,26+,28-,29-,30-/m0/s1
InChI Key JOFJXWXVPFAZPK-WXWUJWGYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O8
Molecular Weight 528.60 g/mol
Exact Mass 528.27231823 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4S)-4-[(5S,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[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 + 0.9947 99.47%
Caco-2 - 0.6638 66.38%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8325 83.25%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8113 81.13%
OATP1B3 inhibitior - 0.2155 21.55%
MATE1 inhibitior + 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6331 63.31%
P-glycoprotein inhibitior + 0.8219 82.19%
P-glycoprotein substrate + 0.5061 50.61%
CYP3A4 substrate + 0.6759 67.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8967 89.67%
CYP3A4 inhibition - 0.7605 76.05%
CYP2C9 inhibition - 0.8258 82.58%
CYP2C19 inhibition - 0.8449 84.49%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9440 94.40%
CYP2C8 inhibition - 0.5736 57.36%
CYP inhibitory promiscuity - 0.8138 81.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9520 95.20%
Carcinogenicity (trinary) Non-required 0.6448 64.48%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.5378 53.78%
Skin corrosion - 0.9709 97.09%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3653 36.53%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.7637 76.37%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7215 72.15%
Acute Oral Toxicity (c) III 0.5428 54.28%
Estrogen receptor binding + 0.6938 69.38%
Androgen receptor binding + 0.7103 71.03%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.7952 79.52%
Aromatase binding + 0.7321 73.21%
PPAR gamma + 0.6872 68.72%
Honey bee toxicity - 0.6403 64.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9968 99.68%

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 98.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 92.30% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 91.00% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.51% 85.14%
CHEMBL299 P17252 Protein kinase C alpha 89.32% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.85% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.96% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.88% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.57% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.26% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 86.16% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 85.07% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.59% 100.00%
CHEMBL5028 O14672 ADAM10 82.76% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.34% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.32% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.23% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.35% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.07% 95.56%

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 162930894
LOTUS LTS0036814
wikiData Q105132315