PlantaeDB Logo
Login Sign-up

[(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] 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 99818907-89e9-47d8-8f4d-f2938eabf89d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] acetate
SMILES (Canonical) CC(CC(C1C(O1)(C)C)OC(=O)C)C(=O)CCC2(C(=O)C=CC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C(=O)CC[C@]2(C(=O)C=C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI InChI=1S/C32H48O6/c1-19(18-22(37-20(2)33)27-29(5,6)38-27)21(34)12-16-32(9)26(36)11-10-24-30(7)15-14-25(35)28(3,4)23(30)13-17-31(24,32)8/h10-11,19,22-24,27H,12-18H2,1-9H3/t19-,22+,23+,24+,27-,30+,31+,32+/m1/s1
InChI Key VBHJDRFDDJMSAD-VUWRITAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 90.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.7131 71.31%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6412 64.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior + 0.8809 88.09%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9678 96.78%
P-glycoprotein inhibitior + 0.8199 81.99%
P-glycoprotein substrate - 0.5655 56.55%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.7144 71.44%
CYP2C9 inhibition - 0.8335 83.35%
CYP2C19 inhibition - 0.7622 76.22%
CYP2D6 inhibition - 0.9617 96.17%
CYP1A2 inhibition - 0.7825 78.25%
CYP2C8 inhibition + 0.6048 60.48%
CYP inhibitory promiscuity - 0.9084 90.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.6700 67.00%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.5987 59.87%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4508 45.08%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6999 69.99%
skin sensitisation - 0.7209 72.09%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6458 64.58%
Acute Oral Toxicity (c) III 0.5934 59.34%
Estrogen receptor binding + 0.7300 73.00%
Androgen receptor binding + 0.7175 71.75%
Thyroid receptor binding + 0.6728 67.28%
Glucocorticoid receptor binding + 0.7991 79.91%
Aromatase binding + 0.7240 72.40%
PPAR gamma + 0.7186 71.86%
Honey bee toxicity - 0.7572 75.72%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9938 99.38%

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 98.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.31% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.18% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.46% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.48% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.04% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.28% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.80% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.67% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.30% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.27% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.21% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.40% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.14% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.47% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.04% 99.17%

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 100941987
NPASS NPC279872