PlantaeDB Logo
Login Sign-up

(10-Acetyloxy-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate

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 ed8fc742-29a2-4785-bccd-4501fca84997
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (10-acetyloxy-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate
SMILES (Canonical) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)O)OC(=O)C)C)O)C)C)COC(=O)C)O
SMILES (Isomeric) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)O)OC(=O)C)C)O)C)C)COC(=O)C)O
InChI InChI=1S/C34H54O7/c1-18(2)22-14-24(38)28-33(9)11-10-21-27(32(33,8)12-13-34(22,28)17-40-19(3)35)23(37)15-26-30(5,6)29(39)25(41-20(4)36)16-31(21,26)7/h10,18,22-29,37-39H,11-17H2,1-9H3
InChI Key OLOLVKCRAVUVOL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H54O7
Molecular Weight 574.80 g/mol
Exact Mass 574.38695406 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (10-Acetyloxy-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl)methyl acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.7888 78.88%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.9238 92.38%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8560 85.60%
OATP1B3 inhibitior + 0.8767 87.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5557 55.57%
BSEP inhibitior + 0.7449 74.49%
P-glycoprotein inhibitior + 0.6699 66.99%
P-glycoprotein substrate + 0.5617 56.17%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8522 85.22%
CYP2C9 inhibition - 0.8297 82.97%
CYP2C19 inhibition - 0.9463 94.63%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.9353 93.53%
CYP2C8 inhibition + 0.5234 52.34%
CYP inhibitory promiscuity - 0.8574 85.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6987 69.87%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9307 93.07%
Skin irritation + 0.6593 65.93%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3928 39.28%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6334 63.34%
skin sensitisation - 0.8829 88.29%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7219 72.19%
Acute Oral Toxicity (c) IV 0.5116 51.16%
Estrogen receptor binding + 0.6489 64.89%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding - 0.5300 53.00%
Glucocorticoid receptor binding + 0.7221 72.21%
Aromatase binding + 0.7392 73.92%
PPAR gamma + 0.6476 64.76%
Honey bee toxicity - 0.6708 67.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9968 99.68%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.49% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.34% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.82% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.26% 82.69%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.86% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.80% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.75% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.43% 95.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.28% 92.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.02% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.85% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.77% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.29% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.06% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.64% 96.95%
CHEMBL5028 O14672 ADAM10 82.63% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 80.94% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 80.31% 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.
Rubia yunnanensis

Cross-Links

Top
PubChem 73814478
LOTUS LTS0119266
wikiData Q105194067