PlantaeDB Logo
Login Sign-up

2-[3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol

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 fc116896-8349-42eb-9353-4bd9175067c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O4/c1-19(2)22(32)11-17-30(7,34)21-10-15-28(5)20(21)8-9-24-26(3)14-13-25(33)27(4,18-31)23(26)12-16-29(24,28)6/h20-25,31-34H,1,8-18H2,2-7H3
InChI Key FHBFNEUJHULFCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.47
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.6598 65.98%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.5923 59.23%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.9017 90.17%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5912 59.12%
BSEP inhibitior - 0.5100 51.00%
P-glycoprotein inhibitior - 0.6175 61.75%
P-glycoprotein substrate - 0.6193 61.93%
CYP3A4 substrate + 0.6972 69.72%
CYP2C9 substrate - 0.7574 75.74%
CYP2D6 substrate - 0.7625 76.25%
CYP3A4 inhibition - 0.8078 80.78%
CYP2C9 inhibition - 0.8785 87.85%
CYP2C19 inhibition - 0.8979 89.79%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.6036 60.36%
CYP inhibitory promiscuity - 0.8081 80.81%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7071 70.71%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9182 91.82%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7453 74.53%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6537 65.37%
Acute Oral Toxicity (c) III 0.4307 43.07%
Estrogen receptor binding + 0.6893 68.93%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding + 0.6035 60.35%
Glucocorticoid receptor binding + 0.7090 70.90%
Aromatase binding + 0.7510 75.10%
PPAR gamma + 0.6307 63.07%
Honey bee toxicity - 0.7072 70.72%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9822 98.22%

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 98.60% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.35% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.37% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.97% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.58% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.81% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.30% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.84% 92.86%
CHEMBL233 P35372 Mu opioid receptor 86.38% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.92% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.19% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.87% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.70% 97.79%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.68% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 83.61% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.06% 93.04%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 82.51% 87.16%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.01% 96.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.86% 97.29%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.55% 94.01%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.69% 97.14%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.39% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 80.19% 94.75%

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.
Ceriops tagal

Cross-Links

Top
PubChem 73019473
LOTUS LTS0029205
wikiData Q104995161