Sylveterpinolene

Details

• Internal ID: 7ee4794e-a9fa-4e18-93ca-2f5336866d10
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 1-methyl-3-propan-2-ylidenecyclohexene
• SMILES (Canonical): CC1=CC(=C(C)C)CCC1
• SMILES (Isomeric): CC1=CC(=C(C)C)CCC1
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7H,4-6H2,1-3H3
• InChI Key: BXZMJUJBUSHRMV-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23 g/mol
• Exact Mass: 136.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Silveterpinolene
• m-Mentha-1,3(8)-diene
• 17092-80-7
• T2RH9BJZ7C
• 3-isopropylidene-1-methylcyclohexene
• 1-methyl-3-propan-2-ylidenecyclohexene
• UNII-T2RH9BJZ7C
• EC 404-150-1
• 1-METHYL-3-(PROPAN-2-YLIDENE)CYCLOHEX-1-ENE
• 1,3(8)-M-MENTHADIENE
• DTXSID00335263
• BXZMJUJBUSHRMV-UHFFFAOYSA-N
• 1-METHYL-3-PROPAN-2-YLIDENE-CYCLOHEXENE
• 1-Methyl-3-(1-methylethylidene)cyclohexene, 9CI
• 1-METHYL-3-(1-METHYLETHYLIDENE)CYCLOHEXENE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.9731	97.31%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4691	46.91%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.8417	84.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.9658	96.58%
CYP3A4 substrate	-	0.7014	70.14%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.7757	77.57%
CYP3A4 inhibition	-	0.9694	96.94%
CYP2C9 inhibition	-	0.9152	91.52%
CYP2C19 inhibition	-	0.9108	91.08%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.8331	83.31%
CYP2C8 inhibition	-	0.9817	98.17%
CYP inhibitory promiscuity	-	0.7598	75.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Warning	0.5219	52.19%
Eye corrosion	+	0.5730	57.30%
Eye irritation	+	0.9924	99.24%
Skin irritation	+	0.8353	83.53%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.7891	78.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5229	52.29%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7553	75.53%
skin sensitisation	+	0.9436	94.36%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7487	74.87%
Acute Oral Toxicity (c)	III	0.7698	76.98%
Estrogen receptor binding	-	0.9804	98.04%
Androgen receptor binding	-	0.7794	77.94%
Thyroid receptor binding	-	0.9119	91.19%
Glucocorticoid receptor binding	-	0.9040	90.40%
Aromatase binding	-	0.9188	91.88%
PPAR gamma	-	0.9088	90.88%
Honey bee toxicity	-	0.9605	96.05%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%

Plants that contains it

• Alcea rosea
• Alpinia roxburghii
• Balanops australiana
• Davallia perdurans
• Euonymus tingens
• Euphorbia cornigera
• Gonzalezia decurrens
• Hylocomium splendens
• Kokoona reflexa
• Maesa ramentacea
• Millettia laurentii
• Monodora tenuifolia
• Ocimum tenuiflorum
• Pinus strobus
• Pinus sylvestris
• Pluchea odorata
• Salacia lehmbachii
• Salvia yosgadensis
• Sideritis brevibracteata
• Sideroxylon cubense

Cross-Links

• PubChem: 524200
• NPASS: NPC150361
• LOTUS: LTS0117166
• wikiData: Q82101488