(1S,1aR,2S,4aR,5S,7aR)-Octahydro-2,5-dimethyl-1-(1-methylethenyl)-1H-cycloprop[d]indene

Details

• Internal ID: bb64d4ee-07ea-4606-a1e0-b6ad7bdb2927
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (1R,2S,3R,4S,7R,8S)-4,8-dimethyl-2-prop-1-en-2-yltricyclo[5.3.0.01,3]decane
• SMILES (Canonical): CC1CCC2C(CCC23C1C3C(=C)C)C
• SMILES (Isomeric): C[C@H]1CC[C@@H]2[C@H](CC[C@]23[C@H]1[C@H]3C(=C)C)C
• InChI: InChI=1S/C15H24/c1-9(2)13-14-11(4)5-6-12-10(3)7-8-15(12,13)14/h10-14H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14+,15-/m0/s1
• InChI Key: ZNVSGENNKBLLJB-TVDPOAAXSA-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: 5.50
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (1S,1aR,2S,4aR,5S,7aR)-Octahydro-2,5-dimethyl-1-(1-methylethenyl)-1H-cycloprop[d]indene
• 351413-96-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.7772	77.72%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.8070	80.70%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9463	94.63%
P-glycoprotein inhibitior	-	0.9028	90.28%
P-glycoprotein substrate	-	0.8371	83.71%
CYP3A4 substrate	+	0.5413	54.13%
CYP2C9 substrate	-	0.6016	60.16%
CYP2D6 substrate	-	0.7254	72.54%
CYP3A4 inhibition	-	0.8340	83.40%
CYP2C9 inhibition	-	0.7058	70.58%
CYP2C19 inhibition	-	0.6785	67.85%
CYP2D6 inhibition	-	0.9212	92.12%
CYP1A2 inhibition	-	0.6557	65.57%
CYP2C8 inhibition	-	0.8503	85.03%
CYP inhibitory promiscuity	-	0.7232	72.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4647	46.47%
Eye corrosion	-	0.9205	92.05%
Eye irritation	+	0.8792	87.92%
Skin irritation	+	0.5893	58.93%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4788	47.88%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	+	0.7697	76.97%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8370	83.70%
Estrogen receptor binding	-	0.8081	80.81%
Androgen receptor binding	+	0.6643	66.43%
Thyroid receptor binding	-	0.6560	65.60%
Glucocorticoid receptor binding	-	0.8141	81.41%
Aromatase binding	-	0.8903	89.03%
PPAR gamma	-	0.8027	80.27%
Honey bee toxicity	-	0.6859	68.59%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
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	93.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.77%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.62%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.41%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.30%	95.50%

Plants that contains it

• Frullania tamarisci

Cross-Links

• PubChem: 22297552
• LOTUS: LTS0212371
• wikiData: Q105380264