PlantaeDB Logo
Login Sign-up

17-(6-hydroperoxy-1-hydroxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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

Top
Internal ID d2fa4a83-313f-44e6-9df3-77a0fc4bd72b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-(6-hydroperoxy-1-hydroxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(CC=CC(C)(C)OO)CO)C)C)C
SMILES (Isomeric) CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(CC=CC(C)(C)OO)CO)C)C)C
InChI InChI=1S/C30H50O4/c1-26(2,34-33)15-8-9-20(19-31)21-12-17-30(7)23-10-11-24-27(3,4)25(32)14-16-28(24,5)22(23)13-18-29(21,30)6/h8,15,20-21,24-25,31-33H,9-14,16-19H2,1-7H3
InChI Key WKQMXHFMAPGWJI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.92
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 17-(6-hydroperoxy-1-hydroxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 + 0.5211 52.11%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6839 68.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8226 82.26%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5737 57.37%
BSEP inhibitior + 0.9080 90.80%
P-glycoprotein inhibitior - 0.4897 48.97%
P-glycoprotein substrate - 0.6413 64.13%
CYP3A4 substrate + 0.6680 66.80%
CYP2C9 substrate - 0.7996 79.96%
CYP2D6 substrate - 0.7591 75.91%
CYP3A4 inhibition - 0.7292 72.92%
CYP2C9 inhibition - 0.8311 83.11%
CYP2C19 inhibition - 0.8864 88.64%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8800 88.00%
CYP2C8 inhibition + 0.5819 58.19%
CYP inhibitory promiscuity - 0.6452 64.52%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6740 67.40%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9555 95.55%
Skin irritation - 0.5857 58.57%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.6471 64.71%
Human Ether-a-go-go-Related Gene inhibition + 0.6516 65.16%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6446 64.46%
skin sensitisation - 0.7996 79.96%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7068 70.68%
Acute Oral Toxicity (c) III 0.6745 67.45%
Estrogen receptor binding + 0.7811 78.11%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.7178 71.78%
Glucocorticoid receptor binding + 0.7913 79.13%
Aromatase binding + 0.6945 69.45%
PPAR gamma + 0.6396 63.96%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9868 98.68%

Targets

Top

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
CHEMBL240 Q12809 HERG 99.64% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.42% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.37% 95.93%
CHEMBL233 P35372 Mu opioid receptor 91.86% 97.93%
CHEMBL2581 P07339 Cathepsin D 91.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.25% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 87.91% 99.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.51% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.09% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.10% 94.75%
CHEMBL259 P32245 Melanocortin receptor 4 85.30% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.64% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.66% 95.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.51% 97.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.47% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.64% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.60% 89.05%
CHEMBL1951 P21397 Monoamine oxidase A 81.35% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.18% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.05% 92.94%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.81% 94.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.70% 100.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.62% 93.33%

Plants that contains it

Top
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

Top
PubChem 162864396
LOTUS LTS0071489
wikiData Q104200309