5,9-Dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

Details

Top
Internal ID 15787731-3fd8-4b5b-a9b4-c4cb17d4c3a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name 5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
SMILES (Canonical) CC12CCCC(C1CCC34C2CC(CC3)C(=C)C4)(C)C(=O)O
SMILES (Isomeric) CC12CCCC(C1CCC34C2CC(CC3)C(=C)C4)(C)C(=O)O
InChI InChI=1S/C20H30O2/c1-13-12-20-9-5-14(13)11-16(20)18(2)7-4-8-19(3,17(21)22)15(18)6-10-20/h14-16H,1,4-12H2,2-3H3,(H,21,22)
InChI Key KBVCTDDCRBZGIO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5,9-Dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 + 0.8572 85.72%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.4307 43.07%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.8614 86.14%
OATP1B3 inhibitior - 0.3252 32.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.5748 57.48%
P-glycoprotein inhibitior - 0.7616 76.16%
P-glycoprotein substrate - 0.8148 81.48%
CYP3A4 substrate + 0.5999 59.99%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.7641 76.41%
CYP2C9 inhibition + 0.5757 57.57%
CYP2C19 inhibition + 0.5393 53.93%
CYP2D6 inhibition - 0.9188 91.88%
CYP1A2 inhibition - 0.8057 80.57%
CYP2C8 inhibition - 0.7656 76.56%
CYP inhibitory promiscuity - 0.9073 90.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5746 57.46%
Eye corrosion - 0.9527 95.27%
Eye irritation - 0.6155 61.55%
Skin irritation - 0.6606 66.06%
Skin corrosion - 0.9805 98.05%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4323 43.23%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7084 70.84%
skin sensitisation + 0.8121 81.21%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5752 57.52%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5135 51.35%
Acute Oral Toxicity (c) III 0.7676 76.76%
Estrogen receptor binding + 0.8110 81.10%
Androgen receptor binding + 0.5713 57.13%
Thyroid receptor binding + 0.7418 74.18%
Glucocorticoid receptor binding + 0.8875 88.75%
Aromatase binding + 0.7191 71.91%
PPAR gamma - 0.5247 52.47%
Honey bee toxicity - 0.9140 91.40%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6400 64.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.09% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.33% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.11% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.51% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.97% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.22% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.57% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.06% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.96% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 80.18% 90.17%

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.
Cassinia aculeata

Cross-Links

Top
PubChem 14707085
LOTUS LTS0132519
wikiData Q105138543