PlantaeDB Logo
Login Sign-up

2-[2-[3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-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 2dba85e0-87a6-480f-9e29-bc2efb8ac7c1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)O)C)O)CO)C)OC5C(C(C(C(O5)CO)O)O)O)CO
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)O)C)O)CO)C)OC5C(C(C(C(O5)CO)O)O)O)CO
InChI InChI=1S/C36H62O10/c1-20(17-37)8-7-13-35(6,46-31-30(44)29(43)28(42)23(18-38)45-31)22-11-15-34(5)21(22)9-10-24-33(4)14-12-26(40)32(2,3)25(33)16-27(41)36(24,34)19-39/h8,21-31,37-44H,7,9-19H2,1-6H3
InChI Key HGYRBMZHJGVFPT-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 3.70
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7421 74.21%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7203 72.03%
OATP2B1 inhibitior - 0.5805 58.05%
OATP1B1 inhibitior + 0.8609 86.09%
OATP1B3 inhibitior + 0.8481 84.81%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5743 57.43%
P-glycoprotein inhibitior + 0.7006 70.06%
P-glycoprotein substrate - 0.6720 67.20%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9313 93.13%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.8649 86.49%
CYP2D6 inhibition - 0.9334 93.34%
CYP1A2 inhibition - 0.8610 86.10%
CYP2C8 inhibition + 0.6664 66.64%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7011 70.11%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9250 92.50%
Skin irritation - 0.6066 60.66%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7695 76.95%
Human Ether-a-go-go-Related Gene inhibition + 0.8709 87.09%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5390 53.90%
skin sensitisation - 0.8939 89.39%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8614 86.14%
Acute Oral Toxicity (c) I 0.4919 49.19%
Estrogen receptor binding + 0.6277 62.77%
Androgen receptor binding + 0.7701 77.01%
Thyroid receptor binding - 0.5225 52.25%
Glucocorticoid receptor binding + 0.6197 61.97%
Aromatase binding + 0.6964 69.64%
PPAR gamma + 0.6593 65.93%
Honey bee toxicity - 0.5774 57.74%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9291 92.91%

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 96.99% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.05% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.72% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.56% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.33% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.81% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 85.19% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 83.99% 95.93%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.75% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.48% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.47% 93.00%
CHEMBL233 P35372 Mu opioid receptor 82.49% 97.93%
CHEMBL259 P32245 Melanocortin receptor 4 80.91% 95.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.85% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.64% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.55% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.38% 97.14%

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.
Actinostemma tenerum

Cross-Links

Top
PubChem 3722541
LOTUS LTS0186457
wikiData Q105028081