PlantaeDB Logo
Login Sign-up

(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4R,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-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 0c8eb697-709a-41b6-89d4-c5926745a5de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4R,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChI Key IRHVLQMEQPABHG-ZPCNDTDRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H48O7
Molecular Weight 508.70 g/mol
Exact Mass 508.34000387 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,4,6,7-tetrahydroxy-17-[(1S)-1-[(2R,4R,6S)-6-hydroxy-4-propan-2-yloxan-2-yl]ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8361 83.61%
Caco-2 - 0.7790 77.90%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6842 68.42%
OATP2B1 inhibitior - 0.5808 58.08%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9099 90.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior - 0.8557 85.57%
P-glycoprotein inhibitior - 0.5551 55.51%
P-glycoprotein substrate + 0.5283 52.83%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 0.8182 81.82%
CYP2D6 substrate - 0.8183 81.83%
CYP3A4 inhibition - 0.8307 83.07%
CYP2C9 inhibition - 0.9134 91.34%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9630 96.30%
CYP1A2 inhibition - 0.7807 78.07%
CYP2C8 inhibition - 0.6663 66.63%
CYP inhibitory promiscuity - 0.9881 98.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6998 69.98%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9495 94.95%
Skin irritation + 0.5363 53.63%
Skin corrosion - 0.8918 89.18%
Ames mutagenesis - 0.6514 65.14%
Human Ether-a-go-go-Related Gene inhibition - 0.4396 43.96%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8500 85.00%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5513 55.13%
Acute Oral Toxicity (c) III 0.4225 42.25%
Estrogen receptor binding + 0.6378 63.78%
Androgen receptor binding + 0.6957 69.57%
Thyroid receptor binding - 0.5635 56.35%
Glucocorticoid receptor binding + 0.6680 66.80%
Aromatase binding + 0.6025 60.25%
PPAR gamma - 0.4859 48.59%
Honey bee toxicity - 0.7376 73.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9287 92.87%

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 95.32% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.01% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.91% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.46% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.64% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.10% 97.25%
CHEMBL204 P00734 Thrombin 90.96% 96.01%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.93% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.63% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.38% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.14% 89.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 86.02% 88.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.40% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL220 P22303 Acetylcholinesterase 83.86% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.48% 85.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.92% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.81% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.24% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.13% 85.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.88% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.61% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 80.39% 90.17%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.00% 92.50%

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.
There are no matching plants.

Cross-Links

Top
PubChem 154496369
LOTUS LTS0265793
wikiData Q105118884