PlantaeDB Logo
Login Sign-up

3-[[12-Hydroxy-17-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic 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

Top
Internal ID 6b8b2ffd-74c1-406c-abd0-5bfa0f9d311b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name 3-[[12-hydroxy-17-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC(=O)CC(=O)O)C)CC(C4(C3(CCC4C5CCC(O5)C(C)(C)O)C)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC(=O)CC(=O)O)C)CC(C4(C3(CCC4C5CCC(O5)C(C)(C)O)C)C)O)C)C
InChI InChI=1S/C33H54O7/c1-28(2)21-12-15-31(6)22(30(21,5)14-13-24(28)40-27(37)18-26(35)36)17-23(34)33(8)19(11-16-32(31,33)7)20-9-10-25(39-20)29(3,4)38/h19-25,34,38H,9-18H2,1-8H3,(H,35,36)
InChI Key IGHWTCFJWYWSDY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H54O7
Molecular Weight 562.80 g/mol
Exact Mass 562.38695406 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[[12-Hydroxy-17-[5-(2-hydroxypropan-2-yl)oxolan-2-yl]-4,4,8,10,13,14-hexamethyl-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9783 97.83%
Caco-2 - 0.7942 79.42%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8106 81.06%
OATP2B1 inhibitior - 0.5630 56.30%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.7953 79.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior - 0.5966 59.66%
P-glycoprotein inhibitior + 0.6798 67.98%
P-glycoprotein substrate - 0.6188 61.88%
CYP3A4 substrate + 0.7440 74.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition + 0.5307 53.07%
CYP2C9 inhibition - 0.7649 76.49%
CYP2C19 inhibition - 0.7710 77.10%
CYP2D6 inhibition - 0.9644 96.44%
CYP1A2 inhibition - 0.8622 86.22%
CYP2C8 inhibition + 0.6021 60.21%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6273 62.73%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.5379 53.79%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4391 43.91%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7031 70.31%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8115 81.15%
Acute Oral Toxicity (c) I 0.7112 71.12%
Estrogen receptor binding + 0.6467 64.67%
Androgen receptor binding + 0.7087 70.87%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7414 74.14%
Aromatase binding + 0.7443 74.43%
PPAR gamma + 0.6856 68.56%
Honey bee toxicity - 0.7547 75.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9865 98.65%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.75% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.98% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.36% 91.11%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.98% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.89% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.43% 89.34%
CHEMBL5028 O14672 ADAM10 86.58% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.53% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.46% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.09% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.02% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.01% 82.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.98% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.80% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.92% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.79% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.76% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.40% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.02% 96.90%

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.
Betula glandulosa

Cross-Links

Top
PubChem 162935308
LOTUS LTS0254483
wikiData Q105112651