10-acetyloxy-1,2,6a,6a,9,9,14a-heptamethyl-2,3,4,5,6,6b,7,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

Top
Internal ID 1bcd38b1-c9e8-4519-a230-ed3653873752
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name 10-acetyloxy-1,2,6a,6a,9,9,14a-heptamethyl-2,3,4,5,6,6b,7,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1C)C)C)CCC(C5(C)C)OC(=O)C)C)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1C)C)C)CCC(C5(C)C)OC(=O)C)C)C(=O)O
InChI InChI=1S/C32H50O4/c1-19-13-14-32(27(34)35)18-17-30(7)24-11-9-22-23(10-12-25(28(22,4)5)36-21(3)33)29(24,6)15-16-31(30,8)26(32)20(19)2/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)
InChI Key QMEMAPGJWMULFI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H50O4
Molecular Weight 498.70 g/mol
Exact Mass 498.37091007 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.66
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-acetyloxy-1,2,6a,6a,9,9,14a-heptamethyl-2,3,4,5,6,6b,7,10,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 - 0.6422 64.22%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.9143 91.43%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8136 81.36%
OATP1B3 inhibitior - 0.5699 56.99%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior + 0.9194 91.94%
P-glycoprotein inhibitior + 0.5760 57.60%
P-glycoprotein substrate - 0.7006 70.06%
CYP3A4 substrate + 0.6599 65.99%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.8067 80.67%
CYP2C9 inhibition - 0.8398 83.98%
CYP2C19 inhibition - 0.8914 89.14%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.7163 71.63%
CYP2C8 inhibition + 0.5901 59.01%
CYP inhibitory promiscuity - 0.9277 92.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9843 98.43%
Carcinogenicity (trinary) Non-required 0.6575 65.75%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9243 92.43%
Skin irritation + 0.5901 59.01%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3905 39.05%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6749 67.49%
skin sensitisation - 0.5494 54.94%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7115 71.15%
Acute Oral Toxicity (c) III 0.8121 81.21%
Estrogen receptor binding + 0.7602 76.02%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding + 0.5866 58.66%
Glucocorticoid receptor binding + 0.8335 83.35%
Aromatase binding + 0.7740 77.40%
PPAR gamma + 0.6161 61.61%
Honey bee toxicity - 0.7924 79.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6205 62.05%
Fish aquatic toxicity + 1.0000 100.00%

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 95.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.90% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.53% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.42% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.70% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.92% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.98% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.00% 97.09%
CHEMBL5028 O14672 ADAM10 80.91% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.32% 92.94%
CHEMBL4208 P20618 Proteasome component C5 80.04% 90.00%

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.
Rhoiptelea chiliantha

Cross-Links

Top
PubChem 162969406
LOTUS LTS0036797
wikiData Q105223925