PlantaeDB Logo
Login Sign-up

(13-Acetyloxy-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl) 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 f7769647-a156-4856-b6fb-342e9480c1a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name (13-acetyloxy-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl) acetate
SMILES (Canonical) CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5C1COC5O)C)OC(=O)C)C)(C)C)C
SMILES (Isomeric) CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5C1COC5O)C)OC(=O)C)C)(C)C)C
InChI InChI=1S/C29H46O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(35-17(2)31)29(22,7)24-18(19)15-33-25(24)32/h18-25,32H,8-15H2,1-7H3
InChI Key SYOILYZIQJEUHN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H46O6
Molecular Weight 490.70 g/mol
Exact Mass 490.32943918 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.11
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (13-Acetyloxy-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl) acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 - 0.6593 65.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8646 86.46%
OATP2B1 inhibitior - 0.7270 72.70%
OATP1B1 inhibitior + 0.8628 86.28%
OATP1B3 inhibitior + 0.9213 92.13%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5864 58.64%
BSEP inhibitior + 0.7637 76.37%
P-glycoprotein inhibitior + 0.6430 64.30%
P-glycoprotein substrate - 0.7901 79.01%
CYP3A4 substrate + 0.7175 71.75%
CYP2C9 substrate - 0.5979 59.79%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.8163 81.63%
CYP2C9 inhibition - 0.6006 60.06%
CYP2C19 inhibition - 0.7861 78.61%
CYP2D6 inhibition - 0.9694 96.94%
CYP1A2 inhibition - 0.8124 81.24%
CYP2C8 inhibition + 0.5171 51.71%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6278 62.78%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.6595 65.95%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5152 51.52%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9104 91.04%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6522 65.22%
Acute Oral Toxicity (c) III 0.4787 47.87%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.5643 56.43%
Thyroid receptor binding - 0.4895 48.95%
Glucocorticoid receptor binding + 0.7475 74.75%
Aromatase binding + 0.7895 78.95%
PPAR gamma + 0.7211 72.11%
Honey bee toxicity - 0.6400 64.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9886 98.86%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.79% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.72% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.52% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.93% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.60% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.49% 86.33%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 86.22% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 86.06% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.06% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.61% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.85% 82.69%
CHEMBL5028 O14672 ADAM10 84.72% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.40% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.50% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.46% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 82.66% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.31% 95.58%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.33% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.08% 92.62%
CHEMBL2581 P07339 Cathepsin D 80.03% 98.95%

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 73837651
LOTUS LTS0140921
wikiData Q105263704