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6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic 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 53811eba-218a-4180-a347-67b9052c4d99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical) CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(C(CC3=C2CC(C4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)O)O)C)O)O)C)C
SMILES (Isomeric) CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(C(CC3=C2CC(C4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)O)O)C)O)O)C)C
InChI InChI=1S/C37H58O9/c1-20(22(3)32(43)44)10-11-21(2)23-12-15-36(8)25-16-26(38)31-33(4,5)28(46-30(42)19-34(6,45)18-29(40)41)13-14-35(31,7)24(25)17-27(39)37(23,36)9/h21-23,26-28,31,38-39,45H,1,10-19H2,2-9H3,(H,40,41)(H,43,44)
InChI Key VVGQXMOSIRGYCB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O9
Molecular Weight 646.80 g/mol
Exact Mass 646.40808342 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-6,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.8276 82.76%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7484 74.84%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.8053 80.53%
OATP1B3 inhibitior - 0.4627 46.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8325 83.25%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.6239 62.39%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.6648 66.48%
CYP2C9 inhibition - 0.8335 83.35%
CYP2C19 inhibition - 0.9024 90.24%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8357 83.57%
CYP2C8 inhibition + 0.5930 59.30%
CYP inhibitory promiscuity - 0.8278 82.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6902 69.02%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9189 91.89%
Skin irritation + 0.6674 66.74%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.5915 59.15%
Human Ether-a-go-go-Related Gene inhibition - 0.4297 42.97%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7815 78.15%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8685 86.85%
Acute Oral Toxicity (c) I 0.8104 81.04%
Estrogen receptor binding + 0.6985 69.85%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7608 76.08%
Aromatase binding + 0.7674 76.74%
PPAR gamma + 0.6505 65.05%
Honey bee toxicity - 0.6904 69.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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 98.98% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.42% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.34% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.89% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 89.50% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.42% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.70% 93.00%
CHEMBL220 P22303 Acetylcholinesterase 87.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.07% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.94% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.83% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL5028 O14672 ADAM10 82.72% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.66% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.60% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.54% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.21% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.17% 83.82%

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 162815048
LOTUS LTS0047147
wikiData Q104199814