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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Podophyllum hexandrum

Cross-Links

• PubChem: 11074500
• NPASS: NPC65679