13-Acetyl-12-hydroxypodocarpa-9(11),8(14),12-trien-15-oic acid

Details

Top
Internal ID db78499d-ffcf-43d6-b889-4ea864de3e90
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 7-acetyl-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILES (Canonical) CC(=O)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)O
SMILES (Isomeric) CC(=O)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)O
InChI InChI=1S/C19H24O4/c1-11(20)13-9-12-5-6-16-18(2,14(12)10-15(13)21)7-4-8-19(16,3)17(22)23/h9-10,16,21H,4-8H2,1-3H3,(H,22,23)
InChI Key SAGXNMAORPXGSC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H24O4
Molecular Weight 316.40 g/mol
Exact Mass 316.16745924 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 13-Acetyl-12-hydroxypodocarpa-9(11),8(14),12-trien-15-oic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 + 0.6886 68.86%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8944 89.44%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.8316 83.16%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior - 0.5054 50.54%
P-glycoprotein inhibitior - 0.8955 89.55%
P-glycoprotein substrate - 0.7504 75.04%
CYP3A4 substrate + 0.5773 57.73%
CYP2C9 substrate - 0.5799 57.99%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.8517 85.17%
CYP2C9 inhibition - 0.8747 87.47%
CYP2C19 inhibition - 0.9275 92.75%
CYP2D6 inhibition - 0.9616 96.16%
CYP1A2 inhibition + 0.7138 71.38%
CYP2C8 inhibition + 0.4497 44.97%
CYP inhibitory promiscuity - 0.9638 96.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8711 87.11%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.7315 73.15%
Skin irritation - 0.5372 53.72%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.7854 78.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5931 59.31%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7110 71.10%
Acute Oral Toxicity (c) III 0.5161 51.61%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.6570 65.70%
Thyroid receptor binding + 0.6087 60.87%
Glucocorticoid receptor binding + 0.7158 71.58%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7265 72.65%
Honey bee toxicity - 0.9059 90.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.53% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.98% 92.94%
CHEMBL4040 P28482 MAP kinase ERK2 91.85% 83.82%
CHEMBL233 P35372 Mu opioid receptor 90.34% 97.93%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.75% 91.79%
CHEMBL340 P08684 Cytochrome P450 3A4 89.40% 91.19%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.43% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.30% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.40% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.14% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.12% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.35% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.30% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.03% 99.23%
CHEMBL217 P14416 Dopamine D2 receptor 80.85% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%

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.
Gaultheria borneensis
Pinalia yunnanensis

Cross-Links

Top
PubChem 73805617
LOTUS LTS0158025
wikiData Q105248840