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6-(3,15-diacetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

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 e9b24f98-16d9-489d-b1fe-dd7b670e10d8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(3,15-diacetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O7/c1-20(12-11-13-21(2)31(38)39)25-18-29(42-23(4)37)35(9)30-24(14-17-34(25,35)8)33(7)16-15-28(41-22(3)36)32(5,6)27(33)19-26(30)40-10/h13,20,25-29H,11-12,14-19H2,1-10H3,(H,38,39)
InChI Key TXMSDWRHMDOBBH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O7
Molecular Weight 586.80 g/mol
Exact Mass 586.38695406 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.28
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(3,15-diacetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.7581 75.81%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior - 0.3494 34.94%
OATP1B3 inhibitior - 0.4477 44.77%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.8327 83.27%
P-glycoprotein substrate - 0.5782 57.82%
CYP3A4 substrate + 0.6923 69.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9125 91.25%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition - 0.8295 82.95%
CYP2C19 inhibition - 0.9085 90.85%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7318 73.18%
CYP2C8 inhibition + 0.5908 59.08%
CYP inhibitory promiscuity - 0.8238 82.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9620 96.20%
Carcinogenicity (trinary) Non-required 0.6937 69.37%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9170 91.70%
Skin irritation + 0.5898 58.98%
Skin corrosion - 0.9679 96.79%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5250 52.50%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5997 59.97%
skin sensitisation - 0.7657 76.57%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6484 64.84%
Acute Oral Toxicity (c) III 0.7717 77.17%
Estrogen receptor binding + 0.7269 72.69%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.8401 84.01%
Aromatase binding + 0.8221 82.21%
PPAR gamma + 0.7196 71.96%
Honey bee toxicity - 0.7043 70.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5455 54.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 91.54% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.92% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 87.44% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.67% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.64% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.64% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.91% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.70% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.40% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.00% 94.33%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.23% 95.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.21% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.75% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.33% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.23% 99.23%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.66% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.23% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.76% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.62% 89.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.56% 97.05%
CHEMBL5028 O14672 ADAM10 80.40% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.32% 92.62%

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 162815869
LOTUS LTS0016296
wikiData Q104197922