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methyl (Z)-6-[(10S,13R,17S)-3,15-dihydroxy-4,4,10,13,14,17-hexamethyl-7,11-dioxo-1,2,3,5,6,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate

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 5cc0d24c-ee45-4c5a-9e03-2056459b7bf4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (Z)-6-[(10S,13R,17S)-3,15-dihydroxy-4,4,10,13,14,17-hexamethyl-7,11-dioxo-1,2,3,5,6,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O7/c1-17(27(38)39-9)12-19(33)13-18(2)30(6)16-24(37)32(8)26-20(34)14-22-28(3,4)23(36)10-11-29(22,5)25(26)21(35)15-31(30,32)7/h13,17,22-24,36-37H,10-12,14-16H2,1-9H3/b18-13-/t17?,22?,23?,24?,29-,30-,31+,32?/m0/s1
InChI Key LHWMZHJFDMVPPP-ZPTOFWMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O7
Molecular Weight 542.70 g/mol
Exact Mass 542.32435380 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.53
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (Z)-6-[(10S,13R,17S)-3,15-dihydroxy-4,4,10,13,14,17-hexamethyl-7,11-dioxo-1,2,3,5,6,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.6885 68.85%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8821 88.21%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior - 0.4923 49.23%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.9744 97.44%
P-glycoprotein inhibitior + 0.7109 71.09%
P-glycoprotein substrate + 0.5178 51.78%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7944 79.44%
CYP2C9 inhibition - 0.7956 79.56%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8854 88.54%
CYP2C8 inhibition - 0.5658 56.58%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9004 90.04%
Skin irritation + 0.5890 58.90%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4423 44.23%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5823 58.23%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.5544 55.44%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.6299 62.99%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.6536 65.36%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.7157 71.57%
PPAR gamma + 0.6218 62.18%
Honey bee toxicity - 0.7123 71.23%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.16% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.87% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.40% 82.69%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.60% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.77% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.13% 95.93%
CHEMBL240 Q12809 HERG 86.97% 89.76%
CHEMBL340 P08684 Cytochrome P450 3A4 86.28% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.14% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.81% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.36% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.84% 85.30%
CHEMBL299 P17252 Protein kinase C alpha 83.74% 98.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.32% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.19% 92.62%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.08% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.13% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.01% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.98% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.78% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.47% 97.50%

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 5319661
LOTUS LTS0157390
wikiData Q105152021