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2-[15-hydroxy-3-(2-methoxy-2-oxoacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-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 e6ef9d8c-cc94-40c0-91ad-73b06d267ee1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[15-hydroxy-3-(2-methoxy-2-oxoacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O7/c1-19(2)20(3)10-11-21(28(36)37)24-18-26(35)34(8)23-12-13-25-31(4,5)27(41-30(39)29(38)40-9)15-16-32(25,6)22(23)14-17-33(24,34)7/h19,21,24-27,35H,3,10-18H2,1-2,4-9H3,(H,36,37)
InChI Key WHLDNKQCCGDCRW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O7
Molecular Weight 572.80 g/mol
Exact Mass 572.37130399 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.48
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 2-[15-hydroxy-3-(2-methoxy-2-oxoacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-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 + 0.9894 98.94%
Caco-2 - 0.7940 79.40%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8507 85.07%
OATP2B1 inhibitior - 0.5668 56.68%
OATP1B1 inhibitior + 0.7731 77.31%
OATP1B3 inhibitior - 0.5000 50.00%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior - 0.5553 55.53%
P-glycoprotein inhibitior + 0.7107 71.07%
P-glycoprotein substrate + 0.5430 54.30%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8829 88.29%
CYP3A4 inhibition - 0.6822 68.22%
CYP2C9 inhibition - 0.7463 74.63%
CYP2C19 inhibition - 0.8284 82.84%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.8781 87.81%
CYP2C8 inhibition + 0.6177 61.77%
CYP inhibitory promiscuity - 0.8868 88.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7237 72.37%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9180 91.80%
Skin irritation + 0.5991 59.91%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5807 58.07%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation - 0.8008 80.08%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7062 70.62%
Acute Oral Toxicity (c) III 0.4618 46.18%
Estrogen receptor binding + 0.7087 70.87%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding + 0.5144 51.44%
Glucocorticoid receptor binding + 0.7975 79.75%
Aromatase binding + 0.7565 75.65%
PPAR gamma + 0.5623 56.23%
Honey bee toxicity - 0.6902 69.02%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.52% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.38% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.69% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.88% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.25% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.07% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.03% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.59% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.59% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.31% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.07% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.59% 95.50%
CHEMBL5028 O14672 ADAM10 83.55% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.29% 95.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.53% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.15% 93.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.62% 91.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.15% 96.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.73% 95.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.64% 94.97%

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 78144715
LOTUS LTS0210111
wikiData Q104200226