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methyl (6R)-6-[(5R,7S,10S,11S,13R,14R,17R)-7,11-dihydroxy-4,4,10,13,14-pentamethyl-3,15-dioxo-2,5,6,7,11,12,16,17-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 94cffa1b-2f44-4b80-b134-7530cd37e1b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (6R)-6-[(5R,7S,10S,11S,13R,14R,17R)-7,11-dihydroxy-4,4,10,13,14-pentamethyl-3,15-dioxo-2,5,6,7,11,12,16,17-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(C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C
SMILES (Isomeric) C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(C[C@@H](C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)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/h16-17,19-22,33-34H,9-15H2,1-8H3/t16-,17?,19-,20+,21+,22+,29+,30-,31+/m1/s1
InChI Key LNODMNUGJTVKST-ODSMEWKMSA-N
Popularity 1 reference 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 1.80
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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BDBM50359047

2D Structure

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2D Structure of methyl (6R)-6-[(5R,7S,10S,11S,13R,14R,17R)-7,11-dihydroxy-4,4,10,13,14-pentamethyl-3,15-dioxo-2,5,6,7,11,12,16,17-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 + 0.9901 99.01%
Caco-2 - 0.6964 69.64%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8613 86.13%
OATP2B1 inhibitior - 0.7113 71.13%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior - 0.3319 33.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8211 82.11%
P-glycoprotein inhibitior + 0.6708 67.08%
P-glycoprotein substrate + 0.5295 52.95%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.7578 75.78%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.9354 93.54%
CYP1A2 inhibition - 0.8431 84.31%
CYP2C8 inhibition + 0.5099 50.99%
CYP inhibitory promiscuity - 0.8265 82.65%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6993 69.93%
Eye corrosion - 0.9949 99.49%
Eye irritation - 0.9168 91.68%
Skin irritation + 0.6378 63.78%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5100 51.00%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6290 62.90%
skin sensitisation - 0.7646 76.46%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7053 70.53%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.6512 65.12%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.7851 78.51%
Aromatase binding + 0.7790 77.90%
PPAR gamma + 0.5302 53.02%
Honey bee toxicity - 0.6563 65.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9954 99.54%

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 98.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.48% 90.17%
CHEMBL240 Q12809 HERG 91.20% 89.76%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.91% 85.30%
CHEMBL2581 P07339 Cathepsin D 90.38% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 89.55% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 88.23% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.91% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.21% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.85% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 82.65% 97.79%
CHEMBL2535 P11166 Glucose transporter 82.29% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.29% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.34% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.26% 82.69%
CHEMBL5028 O14672 ADAM10 81.05% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.63% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.32% 85.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.17% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.07% 92.98%

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 57391537
LOTUS LTS0052499
wikiData Q105154416