PlantaeDB Logo
Login Sign-up

3,14-dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 97bb8a3d-26b7-47f6-b055-fa4d8e57cb06
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 3,14-dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5)O)C)C)O)CCC(C)(C)O)C
SMILES (Isomeric) CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5)O)C)C)O)CCC(C)(C)O)C
InChI InChI=1S/C30H48O6/c1-25(2,33)12-11-24-29(7,36-26(3,4)35-24)23-10-15-30(34)20-17-22(32)21-16-18(31)8-13-27(21,5)19(20)9-14-28(23,30)6/h17-19,21,23-24,31,33-34H,8-16H2,1-7H3
InChI Key GIDOJSDRNURPMM-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) 96.20 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3,14-dihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.5166 51.66%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.8346 83.46%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8501 85.01%
OATP1B3 inhibitior + 0.8963 89.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8391 83.91%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5148 51.48%
CYP3A4 substrate + 0.7083 70.83%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8900 89.00%
CYP3A4 inhibition - 0.5633 56.33%
CYP2C9 inhibition - 0.8553 85.53%
CYP2C19 inhibition - 0.8587 85.87%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8974 89.74%
CYP2C8 inhibition + 0.4918 49.18%
CYP inhibitory promiscuity - 0.7832 78.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4147 41.47%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9312 93.12%
Skin irritation + 0.6041 60.41%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4132 41.32%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6027 60.27%
skin sensitisation - 0.8229 82.29%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8582 85.82%
Acute Oral Toxicity (c) III 0.4886 48.86%
Estrogen receptor binding + 0.7335 73.35%
Androgen receptor binding + 0.7681 76.81%
Thyroid receptor binding + 0.6164 61.64%
Glucocorticoid receptor binding + 0.7844 78.44%
Aromatase binding + 0.7654 76.54%
PPAR gamma + 0.5697 56.97%
Honey bee toxicity - 0.8382 83.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9932 99.32%

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 97.69% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.54% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.46% 96.61%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.67% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.93% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.43% 97.14%
CHEMBL1871 P10275 Androgen Receptor 87.10% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.19% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.94% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.65% 93.99%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.41% 94.78%
CHEMBL2581 P07339 Cathepsin D 83.11% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.23% 85.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.45% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.00% 92.62%

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.
Silene brahuica
Silene viridiflora

Cross-Links

Top
PubChem 14828329
LOTUS LTS0001840
wikiData Q105008889