4-Aromadendrene

Details

• Internal ID: a42e77f3-becb-46f6-9a0d-d69dbfdacf18
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: (1aR,4R,4aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
• SMILES (Canonical): CC1CCC2C(C2(C)C)C3=C(CCC13)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CC[C@@H]13)C
• InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11+,12-,14-/m1/s1
• InChI Key: SPCXZDDGSGTVAW-RFVSLCSESA-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: 4.10
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• DTXSID001317044
• 112421-19-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.8504	85.04%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.6807	68.07%
OATP2B1 inhibitior	-	0.8423	84.23%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9367	93.67%
P-glycoprotein inhibitior	-	0.8414	84.14%
P-glycoprotein substrate	-	0.8778	87.78%
CYP3A4 substrate	+	0.5659	56.59%
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	-	0.6166	61.66%
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	+	0.8408	84.08%
Skin irritation	+	0.5798	57.98%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3602	36.02%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.7724	77.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7739	77.39%
Acute Oral Toxicity (c)	III	0.8165	81.65%
Estrogen receptor binding	-	0.7234	72.34%
Androgen receptor binding	-	0.5120	51.20%
Thyroid receptor binding	-	0.6969	69.69%
Glucocorticoid receptor binding	-	0.7605	76.05%
Aromatase binding	-	0.8251	82.51%
PPAR gamma	-	0.8051	80.51%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8700	87.00%
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	90.95%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.52%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.65%	97.09%
CHEMBL1871	P10275	Androgen Receptor	82.75%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.42%	92.94%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.00%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 21595259
• NPASS: NPC177803