PlantaeDB Logo
Login Sign-up

2-(hydroxymethyl)-6-[5-hydroxy-6-methyl-2-(2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-6-en-2-yl]oxyoxane-3,4,5-triol

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 59b60893-774f-4e05-a915-eb80115370e2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-(hydroxymethyl)-6-[5-hydroxy-6-methyl-2-(2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-6-en-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(43)28(42)27(41)23(17-37)45-31)19-9-12-35(7)26(19)21(39)15-25-33(5)16-22(40)30(44)32(3,4)24(33)11-13-34(25,35)6/h19-31,37-44H,1,9-17H2,2-8H3
InChI Key OJHJWHWLBAPWLV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H62O10
Molecular Weight 654.90 g/mol
Exact Mass 654.43429817 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-(hydroxymethyl)-6-[5-hydroxy-6-methyl-2-(2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-6-en-2-yl]oxyoxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7993 79.93%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6807 68.07%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.8517 85.17%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.7011 70.11%
P-glycoprotein inhibitior + 0.6693 66.93%
P-glycoprotein substrate - 0.5734 57.34%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8365 83.65%
CYP2C9 inhibition - 0.7654 76.54%
CYP2C19 inhibition - 0.8412 84.12%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8151 81.51%
CYP2C8 inhibition + 0.5362 53.62%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.5323 53.23%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.7602 76.02%
Human Ether-a-go-go-Related Gene inhibition + 0.7606 76.06%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5499 54.99%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.4863 48.63%
Acute Oral Toxicity (c) I 0.4547 45.47%
Estrogen receptor binding + 0.5969 59.69%
Androgen receptor binding + 0.7426 74.26%
Thyroid receptor binding - 0.5198 51.98%
Glucocorticoid receptor binding + 0.5852 58.52%
Aromatase binding + 0.6769 67.69%
PPAR gamma + 0.6584 65.84%
Honey bee toxicity - 0.6116 61.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9714 97.14%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.22% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.01% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.96% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.99% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.93% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.41% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.29% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 90.57% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.02% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.03% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.56% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.49% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.11% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.05% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.58% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.23% 94.45%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.74% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.04% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.95% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.15% 95.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.12% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.11% 95.56%

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.
Gynostemma pentaphyllum

Cross-Links

Top
PubChem 162884880
LOTUS LTS0187346
wikiData Q105193094