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methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

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 dc72bf12-e67d-487d-8cb9-f265e1c2977c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
SMILES (Isomeric) CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
InChI InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22-23,33,35H,9-15H2,1-8H3
InChI Key RDZRNUXQSVYSHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O7
Molecular Weight 530.70 g/mol
Exact Mass 530.32435380 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoate

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 - 0.6942 69.42%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8821 88.21%
OATP2B1 inhibitior - 0.7086 70.86%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior - 0.4923 49.23%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8603 86.03%
P-glycoprotein inhibitior + 0.6479 64.79%
P-glycoprotein substrate + 0.5116 51.16%
CYP3A4 substrate + 0.6947 69.47%
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 + 0.4867 48.67%
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 - 0.9235 92.35%
Skin irritation + 0.5890 58.90%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4426 44.26%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5843 58.43%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6599 65.99%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.6488 64.88%
Androgen receptor binding + 0.7172 71.72%
Thyroid receptor binding + 0.5651 56.51%
Glucocorticoid receptor binding + 0.8020 80.20%
Aromatase binding + 0.7324 73.24%
PPAR gamma + 0.5669 56.69%
Honey bee toxicity - 0.6718 67.18%
Biodegradation - 0.8250 82.50%
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
CHEMBL221 P23219 Cyclooxygenase-1 97.89% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.76% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.79% 98.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 93.57% 88.84%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.01% 85.30%
CHEMBL240 Q12809 HERG 91.50% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.14% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 88.75% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 87.70% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.07% 99.23%
CHEMBL5028 O14672 ADAM10 84.57% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.36% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 84.06% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.20% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.10% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.08% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.07% 82.69%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.91% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.78% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.52% 92.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.89% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.39% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.16% 100.00%

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 14309132
LOTUS LTS0198545
wikiData Q105234582