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methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

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 da1167de-8220-461b-affd-d28eedc107a6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILES (Canonical) CC(CC(=O)CC(C)C(=O)OC)C1CC(C2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)O
SMILES (Isomeric) C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O
InChI InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)27(36)37-7)18-12-20(33)25-24-19(32)13-22-28(3,4)23(35)8-9-29(22,5)26(24)21(34)14-30(18,25)6/h15-16,18-20,22-23,25,32-33,35H,8-14H2,1-7H3/t15-,16-,18-,19+,20+,22+,23+,25+,29+,30-/m1/s1
InChI Key DXEHRWQCQGZTQA-OJXPTXSFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O7
Molecular Weight 518.70 g/mol
Exact Mass 518.32435380 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 7
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 methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13-tetramethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

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 - 0.7052 70.52%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8821 88.21%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior - 0.4923 49.23%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.7702 77.02%
P-glycoprotein inhibitior - 0.4489 44.89%
P-glycoprotein substrate + 0.5150 51.50%
CYP3A4 substrate + 0.7220 72.20%
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 + 0.4495 44.95%
CYP inhibitory promiscuity - 0.8416 84.16%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9341 93.41%
Skin irritation + 0.5890 58.90%
Skin corrosion - 0.9618 96.18%
Ames mutagenesis - 0.6444 64.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4857 48.57%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6693 66.93%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity + 0.4821 48.21%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.6614 66.14%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding + 0.5461 54.61%
Glucocorticoid receptor binding + 0.7002 70.02%
Aromatase binding + 0.6294 62.94%
PPAR gamma + 0.5366 53.66%
Honey bee toxicity - 0.6983 69.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.18% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.17% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.39% 97.25%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 92.03% 88.84%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.90% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.89% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.92% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.10% 85.30%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.91% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.85% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 87.44% 97.79%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.58% 92.95%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.91% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.47% 94.75%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 83.28% 81.88%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.00% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.04% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.88% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.34% 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 162853352
LOTUS LTS0249798
wikiData Q104990968