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6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-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 6382ba85-d65d-48ee-8dc6-5f40578fe735
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-2-methylhept-2-enoic acid
SMILES (Canonical) CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C)C(CC=C(C)C(=O)O)O
SMILES (Isomeric) CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C)C(CC=C(C)C(=O)O)O
InChI InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(37)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(40-21(3)35)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)
InChI Key XITBGHDSLKRVMR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50O7
Molecular Weight 570.80 g/mol
Exact Mass 570.35565393 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-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 + 0.9910 99.10%
Caco-2 - 0.7482 74.82%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8615 86.15%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.7868 78.68%
OATP1B3 inhibitior - 0.3495 34.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9607 96.07%
P-glycoprotein inhibitior + 0.8096 80.96%
P-glycoprotein substrate - 0.6110 61.10%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.9079 90.79%
CYP3A4 inhibition - 0.7659 76.59%
CYP2C9 inhibition - 0.8967 89.67%
CYP2C19 inhibition - 0.9479 94.79%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8725 87.25%
CYP2C8 inhibition + 0.6288 62.88%
CYP inhibitory promiscuity - 0.8098 80.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6929 69.29%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9282 92.82%
Skin irritation + 0.7286 72.86%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.7244 72.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5137 51.37%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5675 56.75%
skin sensitisation - 0.7222 72.22%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8338 83.38%
Acute Oral Toxicity (c) III 0.7156 71.56%
Estrogen receptor binding + 0.7235 72.35%
Androgen receptor binding + 0.6920 69.20%
Thyroid receptor binding + 0.5732 57.32%
Glucocorticoid receptor binding + 0.8616 86.16%
Aromatase binding + 0.7958 79.58%
PPAR gamma + 0.7004 70.04%
Honey bee toxicity - 0.7651 76.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.13% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.22% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.71% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.54% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 85.75% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.74% 94.23%
CHEMBL221 P23219 Cyclooxygenase-1 83.68% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.52% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.15% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.54% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.56% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.50% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.38% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 81.08% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.07% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.63% 95.89%

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 163064683
LOTUS LTS0217281
wikiData Q104201024