PlantaeDB Logo
Login Sign-up

3,11,15-Trihydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

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 2bd08c98-4af1-4689-99c0-3852cf573728
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3,11,15-trihydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC1(C(CCC2(C1CC(=O)C3=C2C(CC4(C3(C(CC4C5CCC(C5O)C(C)(C)O)O)C)C)O)C)O)C
SMILES (Isomeric) CC1(C(CCC2(C1CC(=O)C3=C2C(CC4(C3(C(CC4C5CCC(C5O)C(C)(C)O)O)C)C)O)C)O)C
InChI InChI=1S/C30H48O6/c1-26(2)20-13-18(31)24-23(28(20,5)11-10-21(26)33)19(32)14-29(6)17(12-22(34)30(24,29)7)15-8-9-16(25(15)35)27(3,4)36/h15-17,19-22,25,32-36H,8-14H2,1-7H3
InChI Key WOIZIKUNTKKOTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3,11,15-Trihydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 - 0.6347 63.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7854 78.54%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.9059 90.59%
OATP1B3 inhibitior + 0.8167 81.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior - 0.5170 51.70%
P-glycoprotein inhibitior - 0.5783 57.83%
P-glycoprotein substrate - 0.5798 57.98%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8687 86.87%
CYP2C9 inhibition - 0.8404 84.04%
CYP2C19 inhibition - 0.8730 87.30%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.8696 86.96%
CYP2C8 inhibition + 0.5425 54.25%
CYP inhibitory promiscuity - 0.8158 81.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5743 57.43%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9161 91.61%
Skin irritation + 0.5860 58.60%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis - 0.7498 74.98%
Human Ether-a-go-go-Related Gene inhibition - 0.4218 42.18%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7305 73.05%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7404 74.04%
Acute Oral Toxicity (c) I 0.7411 74.11%
Estrogen receptor binding + 0.7066 70.66%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5896 58.96%
Glucocorticoid receptor binding + 0.7717 77.17%
Aromatase binding + 0.6955 69.55%
PPAR gamma - 0.4911 49.11%
Honey bee toxicity - 0.6232 62.32%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9935 99.35%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.67% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.43% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.88% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.93% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.94% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.01% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.47% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.29% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.86% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.49% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 85.33% 95.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.23% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.07% 93.04%
CHEMBL1871 P10275 Androgen Receptor 82.93% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.11% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.55% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.11% 97.05%

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 162864708
LOTUS LTS0214093
wikiData Q104200471