(1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene

Details

Top
Internal ID 05588187-6b96-4b35-a92c-98764bbe0cfd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
IUPAC Name (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILES (Canonical) CC1CCC2=C(CCC3C(C12)C3(C)C)C
SMILES (Isomeric) C[C@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C
InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12+,13+,14+/m0/s1
InChI Key WGTRJVCFDUCKCM-IGHBBLSQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9909 99.09%
Caco-2 + 0.8572 85.72%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.6807 68.07%
OATP2B1 inhibitior - 0.8431 84.31%
OATP1B1 inhibitior + 0.9323 93.23%
OATP1B3 inhibitior + 0.9657 96.57%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8902 89.02%
P-glycoprotein inhibitior - 0.8615 86.15%
P-glycoprotein substrate - 0.8680 86.80%
CYP3A4 substrate + 0.5205 52.05%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.7441 74.41%
CYP3A4 inhibition - 0.9372 93.72%
CYP2C9 inhibition - 0.6680 66.80%
CYP2C19 inhibition - 0.6605 66.05%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.6697 66.97%
CYP2C8 inhibition - 0.8391 83.91%
CYP inhibitory promiscuity - 0.7471 74.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.4776 47.76%
Eye corrosion - 0.9219 92.19%
Eye irritation + 0.9042 90.42%
Skin irritation + 0.5798 57.98%
Skin corrosion - 0.9643 96.43%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3738 37.38%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.6418 64.18%
skin sensitisation + 0.7724 77.24%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5814 58.14%
Acute Oral Toxicity (c) III 0.8165 81.65%
Estrogen receptor binding - 0.7039 70.39%
Androgen receptor binding + 0.6432 64.32%
Thyroid receptor binding - 0.7578 75.78%
Glucocorticoid receptor binding - 0.7021 70.21%
Aromatase binding - 0.7861 78.61%
PPAR gamma - 0.8119 81.19%
Honey bee toxicity - 0.8464 84.64%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.8000 80.00%
Fish aquatic toxicity + 0.9956 99.56%

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 89.71% 96.09%
CHEMBL1871 P10275 Androgen Receptor 88.92% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.82% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 87.72% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.05% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.51% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.70% 86.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.60% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.67% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.56% 95.89%

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.
Podophyllum hexandrum

Cross-Links

Top
PubChem 11074500
NPASS NPC65679