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3beta-p-Hydroxybenzoyldehydrotumulosic 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 d3cf59a8-feb9-418a-8164-130eb03733e6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-16-hydroxy-3-(4-hydroxybenzoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C5=CC=C(C=C5)O)C)C)C)O)C(=O)O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C5=CC=C(C=C5)O)C)C)C)O)C(=O)O
InChI InChI=1S/C38H52O6/c1-22(2)23(3)9-14-26(33(41)42)32-29(40)21-38(8)28-15-16-30-35(4,5)31(44-34(43)24-10-12-25(39)13-11-24)18-19-36(30,6)27(28)17-20-37(32,38)7/h10-13,15,17,22,26,29-32,39-40H,3,9,14,16,18-21H2,1-2,4-8H3,(H,41,42)/t26-,29-,30+,31+,32+,36-,37-,38+/m1/s1
InChI Key BMRXKURCHPMXTP-SGLUJWHRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H52O6
Molecular Weight 604.80 g/mol
Exact Mass 604.37638937 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 8.11
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3beta-p-Hydroxybenzoyldehydrotumulosic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.7649 76.49%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8772 87.72%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.7992 79.92%
OATP1B3 inhibitior - 0.5997 59.97%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.7941 79.41%
P-glycoprotein substrate + 0.6114 61.14%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.6423 64.23%
CYP2D6 substrate - 0.8608 86.08%
CYP3A4 inhibition - 0.6355 63.55%
CYP2C9 inhibition - 0.7314 73.14%
CYP2C19 inhibition - 0.7300 73.00%
CYP2D6 inhibition - 0.9284 92.84%
CYP1A2 inhibition - 0.6841 68.41%
CYP2C8 inhibition + 0.8239 82.39%
CYP inhibitory promiscuity - 0.7038 70.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9262 92.62%
Skin irritation + 0.5116 51.16%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8041 80.41%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7719 77.19%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7142 71.42%
Acute Oral Toxicity (c) III 0.4734 47.34%
Estrogen receptor binding + 0.8055 80.55%
Androgen receptor binding + 0.7713 77.13%
Thyroid receptor binding + 0.6260 62.60%
Glucocorticoid receptor binding + 0.8401 84.01%
Aromatase binding + 0.7439 74.39%
PPAR gamma + 0.6823 68.23%
Honey bee toxicity - 0.7296 72.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 98.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.92% 97.09%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 93.73% 94.97%
CHEMBL221 P23219 Cyclooxygenase-1 91.60% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.08% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 89.91% 97.79%
CHEMBL268 P43235 Cathepsin K 88.59% 96.85%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL4208 P20618 Proteasome component C5 86.03% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.70% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.49% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.36% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.28% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.27% 93.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.01% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.62% 95.56%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.45% 97.53%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.23% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.66% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.49% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.01% 85.31%
CHEMBL206 P03372 Estrogen receptor alpha 82.92% 97.64%
CHEMBL242 Q92731 Estrogen receptor beta 82.71% 98.35%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.62% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.89% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.41% 94.23%

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 15391339
LOTUS LTS0152665
wikiData Q75065307