iso-Barbatene

Details

• Internal ID: 435f9c10-b8c5-4a5d-8580-9ecaca49d4bd
• Taxonomy: Hydrocarbons > Polycyclic hydrocarbons
• IUPAC Name: 1,2,7,7-tetramethyltricyclo[6.2.1.02,6]undec-5-ene
• SMILES (Canonical): CC1(C2CCC(C2)(C3(C1=CCC3)C)C)C
• SMILES (Isomeric): CC1(C2CCC(C2)(C3(C1=CCC3)C)C)C
• InChI: InChI=1S/C15H24/c1-13(2)11-7-9-14(3,10-11)15(4)8-5-6-12(13)15/h6,11H,5,7-10H2,1-4H3
• InChI Key: DMKFNUKIDOMPDV-UHFFFAOYSA-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: 5.00
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• DMKFNUKIDOMPDV-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.9412	94.12%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.7381	73.81%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8916	89.16%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.8904	89.04%
CYP3A4 substrate	-	0.5339	53.39%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7523	75.23%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.7844	78.44%
CYP2C19 inhibition	-	0.7619	76.19%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7720	77.20%
CYP2C8 inhibition	-	0.8067	80.67%
CYP inhibitory promiscuity	-	0.6337	63.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4886	48.86%
Eye corrosion	-	0.9594	95.94%
Eye irritation	+	0.7751	77.51%
Skin irritation	+	0.5166	51.66%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5693	56.93%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5353	53.53%
skin sensitisation	+	0.8171	81.71%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6041	60.41%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	-	0.8832	88.32%
Androgen receptor binding	-	0.6313	63.13%
Thyroid receptor binding	-	0.7978	79.78%
Glucocorticoid receptor binding	-	0.8705	87.05%
Aromatase binding	+	0.5307	53.07%
PPAR gamma	-	0.8547	85.47%
Honey bee toxicity	-	0.9398	93.98%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.48%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.46%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.32%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.86%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.57%	82.69%

Plants that contains it

• Meum athamanticum

Cross-Links

• PubChem: 91746867
• LOTUS: LTS0001516
• wikiData: Q104985136